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ASINEX-ZINC00043054

 MMsINC code: MMs00063174
Type: Neutral
Formula: C17H14ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1cc(C)c(cc1)C)cccc2
InChI:   InChI=1/C17H14ClNOS/c1-10-7-8-12(9-11(10)2)19-17(20)16-15(18)13-5-3-4-6-14(13)21-16/h3-9H,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=73.5808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.824 g/mol  logS: -6.69035  SlogP: 5.42384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162697  Sterimol/B1: 2.93837  Sterimol/B2: 2.96774  Sterimol/B3: 4.04642
  Sterimol/B4: 4.70189  Sterimol/L: 17.1134 
 
 Surface and Volume Properties
  Accessible surface: 542.119  Positive charged surface: 258.01  Negative charged surface: 279.274  Volume: 287.75
  Hydrophobic surface: 508.644  Hydrophilic surface: 33.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.