Molecule Details

MAK-UNK-942dcb71-16 View Submission
O=S1(=O)C=NC(Nc2ccccc2)C1
Molecular Properties
SMILES:
O=S1(=O)C=NC(Nc2ccccc2)C1
MW: 210.05
Fraction sp3: 0.22
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 58.53
cLogP: 0.88
Covalent Warhead: ✗
Covalent Fragment: ✔️

Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1

AAR-POS-0daf6b7e-7

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O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1

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O=C(CCl)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-8

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Cc1cccc(NC2CS(=O)(=O)C=N2)c1

MAK-UNK-942dcb71-12
0.560

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O=S1(=O)C=NC(Nc2cccc(Cl)c2)C1

MAK-UNK-942dcb71-6
0.549

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

MAK-UNK-942dcb71-18
0.471

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O=S1(=O)CC(Nc2ccccc2)C=N1

MAK-UNK-942dcb71-15
0.440

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O=S1(=O)C=CC(Nc2ccccc2)C1

MAK-UNK-752736de-10
0.420

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O=S1(=O)C=NC(c2ccccc2)C1

MAK-UNK-942dcb71-14
0.388

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O=C(CC1CS(=O)(=O)C=N1)NCc1ccccc1Cl

MAK-UNK-942dcb71-8
0.299

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O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.297

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

MAK-UNK-752736de-12
0.276

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

MAK-UNK-942dcb71-17
0.267

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O=S1(=O)C=CC(c2ccccc2)C1

MAK-UNK-752736de-8
0.264

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Cc1cccc(NC2C=NS(=O)(=O)C2)c1

MAK-UNK-942dcb71-11
0.262

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O=S1(=O)CC(c2ccccc2)C=N1

MAK-UNK-942dcb71-13
0.259

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Cc1cccc(NC2C=CS(=O)(=O)C2)c1

MAK-UNK-752736de-6
0.258

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O=S1(=O)CC(Nc2cccc(Cl)c2)C=N1

MAK-UNK-942dcb71-5
0.258

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.254

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccccc3)CC2)cc1

WAR-XCH-b6889685-29
0.254

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.250

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.246

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

SAL-INS-1c7a5a55-7
0.241

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O=S1(=O)C=CC(Nc2cccc(Cl)c2)C1

MAK-UNK-752736de-3
0.238

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.236

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

SAD-SAT-f0a2747f-3
0.235

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O=C(CCl)N(c1ccc(F)cc1Cc1ccccc1)C1C=CS(=O)(=O)C1

SAL-INS-1c7a5a55-8
0.235

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Cc1cc(NC2CCCC2)cc(C(=O)Nc2ccccc2)c1

CAS-DEP-167c18e3-2
0.233

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O=C(CC1CS(=O)(=O)C=N1)NC1CCOc2ccccc21

MAK-UNK-942dcb71-10
0.231

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O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1
0.231

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.231

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O=C(CC1CS(=O)(=O)C=N1)NCc1cccc(F)c1

MAK-UNK-942dcb71-4
0.230

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.227

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O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.227

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.224

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.224

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CC#Cc1cnc(Nc2ccccc2)c(CN2CCN(C(C)=O)CC2)c1

JAN-GHE-fd8d85a5-2
0.222

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.222

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O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-8
0.222

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.219

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.219

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CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.219

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.217

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Nc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-1
0.217

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O=C(Nc1ccccc1)C1CCN(C(=O)C2CO2)CC1

JAG-SYN-9c2cd0bd-7
0.217

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.217

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.217

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O=C(Nc1ccccc1)Nc1cccnc1F

SID-ELM-8b394441-1
0.215

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O=C(CCn1ccnc1)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-8
0.215

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CNc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-2
0.214

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O=C(CC1C=CS(=O)(=O)C1)NCc1ccccc1Cl

MAK-UNK-752736de-4
0.214

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O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1

TAT-ENA-80bfd3e5-23
0.212

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CC(=O)N(C(=O)Nc1ccccc1)c1cccnc1

DAR-DIA-fc970077-9
0.212

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CN(C)c1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-3
0.211

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Cc1ccc(N(C(=O)CCl)C2CS(=O)(=O)C=N2)cc1C

MAK-UNK-942dcb71-1
0.211

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O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.211

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CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccccc1

MED-COV-dea4df70-1
0.211

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O=C(Cc1ccccc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-6
0.211

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CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-2
0.210

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.210

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C#CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-4
0.209

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N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-80
0.208

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

MAK-UNK-1bb0b7ee-6
0.207

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O=C(Nc1ccccc1)c1ccccc1O

CLI-UNI-032f7715-2
0.207

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.206

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.206

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.206

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CC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-5
0.205

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-20
0.205

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O=C(Nc1ccccc1)Nc1cncc2[nH]ncc12

SID-ELM-2583a2cd-10
0.205

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O=C(CC1C=NS(=O)(=O)C1)NCc1ccccc1Cl

MAK-UNK-942dcb71-7
0.205

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O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)NC1CC1

SIM-SYN-a98e6a07-2
0.205

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Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-7
0.205

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

SAD-SAT-65574d3f-3
0.203

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O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.203

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.203

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O=C(Br)C(=O)C(Nc1ccccc1)C(O)(O)c1ccc(Br)cc1

GGM-FNM-12cd6902-2
0.203

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Nc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-5
0.203

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

GIA-UNK-eaadd1d4-2
0.203

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.200

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Cc1cnc2c(c1)N(C(=O)Nc1ccccc1)N(C(=O)NC1CC1)C2

ASH-UNK-40b46b30-12
0.200

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C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.200

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O=C(Nc1cccnc1)C1CCCCC1C(=O)NC1CCS(=O)(=O)C1

MAR-TRE-2fd8122f-44
0.200

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O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-68a9aade-1
0.200

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O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-a37c31cb-1
0.200

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O=C(Nc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-e5161b06-1
0.200

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.200

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O=C(Nc1ccccc1)C1CCN(C(=O)CB(O)O)CC1

JAG-SYN-9c2cd0bd-8
0.200

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O=C(Nc1cccnc1)C1=CS(=O)(=O)CCC1

JAN-GHE-4287bd1a-9
0.200

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O=C(Nc1ccccc1)c1ccc2[nH]ccc2c1

NAU-LAT-64f4b287-8
0.200

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O=C(CCCNC(=O)Nc1ccccc1)NCC(=O)NC1CC1

AAR-UNI-c25c2f1e-45
0.200

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O=C(Nc1cccnc1)C1CC=CCC1C(=O)NC1CCS(=O)(=O)C1

MAR-TRE-2fd8122f-28
0.198

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.197

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CC1C(OC2CS(=O)(=O)C2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-11
0.197

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CNc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-6
0.197

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O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.197

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CC(=O)Nc1cnccc1-c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-6
0.197

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O=C(Nc1ccccc1)Nc1cccnc1Cl

SID-ELM-8b394441-3
0.197

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.196

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O=C1Nc2cnccc2C1N1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-3
0.195

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1

MIC-SGC-657978c3-1
0.195

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Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.194

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Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.194

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Discussion:

Contributor: Maksym Voznyy - Sun, 24 May 2020 13:40:27 +0000