Molecule Details

MAK-UNK-1bb0b7ee-11 View Submission
CC1C(OC2CS(=O)(=O)C2)CCCN1Cc1ccccc1
Molecular Properties
SMILES:
CC1C(OC2CS(=O)(=O)C2)CCCN1Cc1ccccc1
MW: 309.431
Fraction sp3: 0.62
HBA: 4
HBD: 0
Rotatable Bonds: 4
TPSA: 46.61
cLogP: 1.8531
Covalent Warhead: ✗
Covalent Fragment: ✔️

Oxetanes, thietanes

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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CC1C(OC2CCN(Cc3ccsc3)CC2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-13
0.564

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CC1C(Oc2ccccn2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-8
0.493

View
CC1C(O)CCCN1Cc1ccccc1

AAR-POS-0daf6b7e-26
0.477

View
CC1C(O)CCCN1Cc1ccccc1

MAK-UNK-6435e6c2-9
0.477

View
CC1C(OCC2(c3ccccn3)CCCC2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-4
0.447

View
CC1C(OCC2CN(Cc3ccccc3)CCO2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-20
0.430

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OC1CCCN(Cc2ccccc2)C1C

MAK-UNK-1bb0b7ee-13
0.409

View
CC1C(Oc2ccccc2NC(=O)C2CCN(C(=O)CCl)CC2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-5
0.392

View
CC1C(Oc2ccccc2CNc2nc3ccccc3[nH]2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-15
0.390

View
CC(=O)NC(Cc1ccc(OC2CCCN(Cc3ccccc3)C2C)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-26
0.388

View
CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.329

View
O=S1(=O)CC(OCC2CN(Cc3ccccc3)CCO2)C1

MAK-UNK-a7992eb3-22
0.318

View
O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.306

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O=S1(=O)CC(OC2CCN(Cc3ccsc3)CC2)C1

MAK-UNK-a7992eb3-15
0.300

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NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-c7881798-11
0.292

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NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-82e3a7c7-10
0.292

View
CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1

SAD-SAT-c989feaa-4
0.282

View
CC(=O)N1CCN(C(c2cccs2)C2C(O)CCCN2Cc2ccccc2)CC1

MAK-UNK-b1d4dcd7-6
0.281

View
Cc1cc(CN(CC2C(O)CCCN2Cc2ccccc2)C(=O)CCl)no1

MAK-UNK-987948f6-1
0.280

View
Cc1cc(N2CCC(C)N(Cc3ccccc3)CC2)n2ncnc2n1

WIL-UNI-d4749f31-8
0.271

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.269

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CC(=O)N1CCN(Cc2ccccc2)C2NC(=O)N(c3cccnc3)C21

NIM-UNI-36e12f95-2
0.268

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O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-c7881798-9
0.268

View
O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-82e3a7c7-9
0.268

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O=C(C1C(O)CCCN1Cc1ccccc1)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-5
0.268

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CC(=O)N1CCN(Cc2cccs2)C(C2C(O)CCCN2Cc2ccccc2)C1

MAK-UNK-b1d4dcd7-9
0.267

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Cc1cc(=O)[nH]c(CN2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n1

JAR-KUA-8c13982c-13
0.267

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CC(=O)N1CCN(Cc2cccs2)CC1C1C(O)CCCN1Cc1ccccc1

MAK-UNK-b1d4dcd7-10
0.265

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O=C(CC1C(O)CCCN1Cc1ccccc1)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-4
0.263

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Cc1cc(CN(CC2C(O)CCCN2Cc2ccccc2)C(=O)NC2CC2)no1

IFT-SAT-023cfffe-2
0.260

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CN(Cc1cc(CC2C(O)CCCN2Cc2ccccc2)on1)C(=O)NC1CC1

IFT-SAT-023cfffe-1
0.255

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.253

View
CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.247

View
C[C@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)C(=O)NCc1ccccc1CN1CCCC[C@@H]1C

FRA-BIO-8bf1eac9-8
0.245

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CCc1cc(OC2CCN(C)CC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-7
0.245

View
C=CC(=O)N1CCCN(Cc2ccccc2)CC1

ANT-OPE-c0c3e7cc-1
0.244

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c1ccc(CN2CCNCC2)cc1

DRA-CSI-47e38074-1
0.243

View
COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.241

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.240

View
O=S1(=O)C=CC(NCc2ccccc2)C1

MAK-UNK-752736de-12
0.240

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.240

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O=C(OCc1ccccc1)C1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-18
0.240

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Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cn1

MAR-TRE-74c6519b-24
0.237

View
O=S1(=O)CC(NCc2ccccc2)C=N1

MAK-UNK-942dcb71-17
0.234

View
Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.233

View
CN1CCCCCCN(Cc2cccnc2)[C@H]2CCC[C@H]2C1=O

MAT-POS-ea426761-26
0.232

View
COc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-6
0.231

View
O=C1C(c2cccc(Cl)c2)N(Cc2ccccc2)CCN1c1cccnc1

ERI-UCB-ce40166b-24
0.230

View
O=C(CCl)N1CCCC(n2cc(COCc3ccccc3)nn2)C1

STE-KUL-2e0d2e88-6
0.230

View
O=S1(=O)CC(OCC2(c3ccccn3)CCCC2)C1

MAK-UNK-1bb0b7ee-2
0.229

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CNC(=O)OC1CCN(S(=O)(=O)c2ccccc2)CC1

GIA-UNK-595fac82-4
0.229

View
COc1ccccc1NC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-15
0.228

View
C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.227

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FC(F)(F)c1cscc1CN1CC2CC(C1)N(Cc1ccccc1)C2

JAR-KUA-8c13982c-17
0.227

View
C=CC(=O)N(Cc1ccccc1)C1C=CS(=O)(=O)C1

SAD-SAT-f0a2747f-3
0.226

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-5
0.226

View
CCc1cc(OC2CCCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-9
0.225

View
CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-14
0.225

View
OCC1CN(Cc2ccccc2)CCO1

AAR-POS-0daf6b7e-30
0.225

View
CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-12
0.225

View
CN1CCC(C(=O)NC2CCCCC2NC(=O)c2ccccc2)CC1

GIA-UNK-d2defdc3-4
0.225

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O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccccc2C(c2ccccc2)CN1C(=O)CCl

DAV-CRI-b7083e67-1
0.224

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CSc1cc(OC2CCCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-8
0.223

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CC(C)C[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CN1CCCC1=O)C1=CC(=O)N(Cc2ccccc2)C1=O

JAN-GHE-86445305-1
0.223

View
CC(C)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C1=CC(=O)N(Cc2ccccc2)C1=O

JAN-GHE-86445305-2
0.223

View
CCc1cc(N2CCCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-12
0.222

View
Cc1cc(CN(C(=O)NC2CC2)C2(C)C(O)CCCN2Cc2ccccc2)no1

IFT-SAT-023cfffe-5
0.222

View
O=C(Nc1ccccc1OC1CCN(Cc2ccccc2)CC1)C1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-17
0.221

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O=S1(=O)C=NC(NCc2ccccc2)C1

MAK-UNK-942dcb71-18
0.221

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O=S1(=O)CC(Oc2ccccn2)C1

MAK-UNK-1bb0b7ee-6
0.219

View
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c(Cc2ccccc2)c1

SAL-INS-1c7a5a55-7
0.219

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O=C(Nc1ccccc1OC1CS(=O)(=O)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-7
0.219

View
O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.218

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c1ccc(CN2CCOC(COC3CCN(Cc4ccsc4)CC3)C2)cc1

MAK-UNK-a7992eb3-10
0.218

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Cn1cc2c(n1)C(=O)N(C[C@@H]1CCCO1)CN2CCc1ccccc1

PAU-UNI-6d15a9f5-3
0.218

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CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-595fac82-2
0.217

View
O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-2
0.217

View
CN(Cc1ccccc1)C1CCCN(C(=O)Cn2nc3ccccc3n2)C1

MAT-POS-ea426761-98
0.216

View
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23
0.216

View
COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-13
0.216

View
O=C(CCl)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1

BEN-DND-03406596-1
0.216

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O=C(CCl)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1

BEN-DND-76ad4ac9-9
0.216

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O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21)NC1CCCCC1

MAR-TRE-f6f5f473-89
0.216

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CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

WIL-LEE-23e8b574-1
0.215

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CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-25
0.215

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)C1)c1cncnc1

MAR-TRE-66ac689e-7
0.215

View
O=C(NC1CCCC1Oc1cnn(Cc2ccccc2)c1)c1cncnc1

MAR-TRE-92684b97-70
0.215

View
CC(C)Cn1cc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-105
0.215

View
O=S1(=O)CCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1

GIA-UNK-eaadd1d4-2
0.214

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CC(Cc1ccccc1)(NC(=O)N1CCCCNS(=O)(=O)CC1)C(F)F

RIC-ARG-a8e88843-4
0.214

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.214

View
O=C1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21

LOR-NEU-c8f11034-9
0.214

View
O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-5
0.212

View
O=C(CCl)N1CC2CC1CN2Cc1cnc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-11
0.212

View
O=C(O)c1cc(CC2CCCCC2)ccc1NS(=O)(=O)NCCc1ccccc1

MAK-UNK-194150d3-11
0.212

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CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-1
0.212

View
O=S(=O)(NCCc1ccccc1)c1cc(CN2CCC(O)CC2)cs1

MAK-UNK-31051d4e-2
0.212

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CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O

AAR-POS-fca48359-3
0.212

View
O=C(OCc1ccccc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-4
0.212

View
CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1

AAR-POS-fca48359-5
0.212

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Discussion:

Contributor: Maksym Voznyy - Wed, 08 Apr 2020 03:23:31 +0000