Molecule Details

MAK-UNK-7732b35b-25 View Submission
N#Cc1ncc(Nc2ccsc2)[nH]1
Molecular Properties
SMILES:
N#Cc1ncc(Nc2ccsc2)[nH]1
MW: 190.03
Fraction sp3: 0.0
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 64.5
cLogP: 2.09
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.519

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.453

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.407

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.404

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.400

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.379

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CN(c1ccsc1)c1cnc(C#N)[nH]1

MAK-UNK-7732b35b-33
0.361

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.340

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.328

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.310

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.286

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.283

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CN(c1cnc(C#N)[nH]1)c1cccs1

MAK-UNK-7732b35b-32
0.281

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.281

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.273

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Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.271

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.267

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.262

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N#Cc1ncc(Cc2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-12
0.262

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N#Cc1ncc(-c2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-13
0.259

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.258

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O=C(Cc1cc2cccnc2[nH]1)Nc1ccsc1

DAR-DIA-842b4336-24
0.253

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.246

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COCCNc1ccsc1

MAK-UNK-acefcb18-13
0.246

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.242

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.242

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.238

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.238

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.238

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.226

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.224

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CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccsc1

MAK-UNK-e4a48a85-2
0.222

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.221

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N#CC(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-71
0.221

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.220

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.220

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.218

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.217

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.217

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.216

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.212

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.211

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.207

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O=C1CSC(Nc2cnc(CCl)[nH]2)=N1

MAR-TRE-87acfbcc-37
0.206

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Cc1ccc(C2OCC(Nc3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-6
0.205

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.203

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.203

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.203

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.200

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N#CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-46
0.200

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.200

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.197

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.197

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.197

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.197

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.197

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.196

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.196

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Cc1ccc(C2OC(O)C(Nc3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-7
0.195

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N#CC(N)C(C#N)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-70
0.194

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.192

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.192

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.191

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CC(=O)Nc1cnccc1C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-1
0.190

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

MAK-UNK-72659d64-3
0.190

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NC(CN1CCN(C(=O)CCl)CC1)C(=O)Nc1ccsc1

MAK-UNK-e4a48a85-1
0.190

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.190

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N#CC(c1ccccc1)N(O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-52
0.189

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.189

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N#Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1

DAR-DIA-842b4336-19
0.188

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Cc1c(Cl)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-89
0.188

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C=S(=C)(c1ccsc1)N1CCN2CC1Nc1cnccc1C2=O

MAK-UNK-bdda130a-7
0.187

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.185

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c1cn(Cc2ccsc2)c(-c2c[nH]cn2)n1

MAT-POS-ea426761-50
0.184

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O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCC2)CC1

WAR-XCH-e55cba98-8
0.184

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N#Cc1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1

DAN-MCD-02570321-1
0.184

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Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.183

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N#Cc1cccnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-43
0.182

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.182

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.182

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N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-8
0.182

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccsc3)CC2)cc1

WAR-XCH-b6889685-31
0.182

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.182

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.182

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CC(Sc1ncccc1C#N)C(=O)Nc1nccs1

MAR-TRE-6c5ef77a-40
0.181

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.181

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.180

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.180

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O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCCC2)CC1

WAR-XCH-e55cba98-4
0.180

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.179

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N#Cc1cccnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1

MAR-TRE-6c5ef77a-46
0.179

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N#Cc1cncc(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1

BEN-DND-61647d40-4
0.178

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.177

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-17
0.177

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N#Cc1ccc(Cl)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-84
0.177

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.176

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.176

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.176

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-20
0.176

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C=S(=C)(c1ccsc1)N1CCN2C(=O)c3ccncc3NC2C1

MAK-UNK-bdda130a-6
0.176

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Discussion:

Contributor: Maksym Voznyy - Tue, 12 May 2020 11:02:11 +0000