Molecule Details

MAR-TRE-6a44bbf2-90 View Submission
O=C(CCl)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1
Molecular Properties
SMILES:
O=C(CCl)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1
MW: 327.01
Fraction sp3: 0.07
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 63.24
cLogP: 2.84
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-6040072624
MolPort: MolPort-002-882-195

Activated haloaromatics

O=C(CCl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

MAR-TRE-6a44bbf2-89
0.491

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.408

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CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl

MAR-TRE-6a44bbf2-85
0.407

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O=C(CCl)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1

MAR-TRE-6a44bbf2-19
0.394

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N#CCSCC(=O)Nc1ccc(F)cc1

MAR-TRE-a3327163-54
0.367

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1ccc(F)cc1

MAR-TRE-6a44bbf2-47
0.364

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.340

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCC2)c1

AHN-SAT-de2502ba-6
0.338

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCC2)c1

MAR-TRE-6a44bbf2-43
0.338

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CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93
0.333

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1

AHN-SAT-de2502ba-5
0.329

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

MAR-TRE-6a44bbf2-58
0.328

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

KAY-MCD-d0fe5261-1
0.328

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

DRR-IMP-dff87f5e-1
0.328

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.322

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-56
0.319

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.316

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.310

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1

AHN-SAT-de2502ba-4
0.306

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1

MAR-TRE-6a44bbf2-100
0.306

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O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1

MAR-TRE-6a44bbf2-16
0.302

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O=C(CCl)Nc1ccc2c(c1)OCCO2

MAR-TRE-6a44bbf2-74
0.302

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCSCC2)c1

IND-SYN-6c8299e8-9
0.301

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O=C(CCl)Nc1ccc2c(c1)NC(=O)CO2

MAR-TRE-6a44bbf2-95
0.300

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O=C(CCl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1

BEN-DND-03406596-8
0.296

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.293

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COc1cc(NC(=O)CCl)cc(OC)c1OC

MAR-TRE-6a44bbf2-88
0.293

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

SAD-SAT-65574d3f-4
0.293

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-48
0.293

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O=C(CCl)Nc1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-17
0.292

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C[C@H](NC(=O)CNC(=O)CCl)c1ccc(F)cc1

MAR-TRE-6a44bbf2-81
0.292

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N#C/C(C(=O)Nc1ccc(F)cc1)=C(/O)c1ccc(Cl)cc1

JOH-UNI-c7afdb96-2
0.290

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NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(F)cc2)c1

WIL-UNI-1faa9b10-16
0.289

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.288

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O=C(CCl)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1

MAR-TRE-6a44bbf2-10
0.286

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N#CCSCC(=O)Nc1ccc(Cl)cc1

MAR-TRE-a3327163-48
0.286

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.286

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl

AHN-SAT-de2502ba-19
0.286

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O=C(CN1CCC(C(=O)Nc2ccc(Cl)nc2)CC1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-26
0.284

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-13
0.284

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
0.284

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O=C(Nc1ccc(F)cc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-c163c0bb-1
0.282

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Cc1ncccc1NC(=O)Nc1ccc(F)cc1

CAS-DEP-751a2458-6
0.279

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.279

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.279

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl

AHN-SAT-de2502ba-17
0.278

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl

AHN-SAT-de2502ba-18
0.278

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O=C(CCl)Nc1ccc(C(=O)Oc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-6
0.277

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NCN(C(=O)CCl)c1ccc(F)cc1

MAK-UNK-e0fdfe28-1
0.276

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O=C(CCl)Nc1ccc2c(c1)OC1(CCCC1)O2

MAR-TRE-6a44bbf2-84
0.275

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CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1

ISA-SCH-8e98219b-2
0.275

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Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-10
0.274

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COCc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N

MAR-TRE-6c5ef77a-32
0.274

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COc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-42
0.273

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-1c920f6f-95
0.272

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CCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-92
0.272

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O=C(CNS(=O)(=O)c1ccc(F)cc1)NNc1ccc(F)cc1F

WIL-UNI-1faa9b10-5
0.270

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CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N

MAR-TRE-6c5ef77a-74
0.269

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CC(=O)Nc1ccc(S(=O)(=O)N(C)CCC#N)cc1

MAR-TRE-a3327163-57
0.269

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O=C(CCl)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-5
0.268

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O=C(CCl)Nc1ccc2c(c1)OC1(CCCCC1)O2

MAR-TRE-6a44bbf2-35
0.268

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-d0525fbf-92
0.267

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

KEI-TRE-d5e2018a-95
0.267

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O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.267

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N#CCSCC(=O)Nc1ccc(Br)cc1

MAR-TRE-14ce9fd6-68
0.266

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O=C(CCl)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1

MAR-TRE-6a44bbf2-59
0.265

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CCC(CC)C(=O)C(C#N)C(=O)Nc1ccc(F)cc1

JOH-UNI-c7afdb96-14
0.265

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O=C(NCCNc1ccnc2cc(Cl)ccc12)Nc1ccc(F)cc1

GAB-FAC-880f6604-1
0.262

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O=C(CCNS(=O)(=O)c1ccccc1F)NNc1ccc(F)cc1

WIL-UNI-1faa9b10-19
0.260

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CC(=O)NCc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-5
0.258

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Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.257

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl

AHN-SAT-de2502ba-16
0.257

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O=C(CNC(=O)c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1

WIL-UNI-1faa9b10-56
0.256

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O=C(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(O)c1cccnc1

BAR-COM-4e090d3a-57
0.256

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COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)[C@H](C(=O)O)C2

MAR-TRE-e86a56b5-38
0.256

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C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

SAD-SAT-1f400d17-2
0.254

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O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1

MAR-TRE-6a44bbf2-39
0.254

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O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33
0.254

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-9
0.253

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O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-f6f5f473-79
0.253

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NS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C3CC(=O)NC4c5ccc(Cl)cc5CC34)cc2)cc1

RIT-AID-8d6141ff-1
0.253

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O=C(CCCNC(=O)c1cncnc1)Nc1ccc(Cl)cc1

MAR-TRE-e82e6c98-50
0.250

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1

MAR-TRE-04c86cea-35
0.250

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O=C(CCl)N1CCN(c2ccc(F)cc2)CC1

MAT-POS-162a9720-4
0.250

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1
0.250

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CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCl)c1

MAT-POS-fa06b69f-5
0.250

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CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCl)c1

TAT-ENA-80bfd3e5-36
0.250

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

AAR-POS-0daf6b7e-11
0.250

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-10
0.250

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(Cl)cc1

MAR-TRE-7f7bb9f0-74
0.250

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl

MAR-TRE-2fd8122f-52
0.247

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O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-50
0.247

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O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)NC2=O

MAR-LAB-ff9967db-8
0.247

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O=C(CCl)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1

KAT-UNK-b2a0d5b1-1
0.247

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

SWA-SYN-6423ea73-9
0.247

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

SWA-SYN-d2e6fa14-10
0.247

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COc1cccc2sc(NC(=O)CCl)nc12

AAR-POS-0daf6b7e-4
0.247

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O=C(NCCCCNC(=O)c1ccc(F)cc1)Nc1ccccc1

AAR-UNI-c25c2f1e-79
0.247

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

IND-SYN-6c8299e8-8
0.247

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O=C(CCl)N1CCN(C(=O)c2ccc(F)cc2)CC1

DRR-IMP-db50bf6e-1
0.246

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Mon, 06 Jul 2020 16:28:07 +0000