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CHEMDIV-ZINC06808510

 MMsINC code: MMs01036035
Type: Neutral
Formula: C21H18ClNOS2
SMILES:   Clc1cc2SCc3cc(sc3-c2cc1)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C21H18ClNOS2/c1-12(2)13-3-6-16(7-4-13)23-21(24)19-9-14-11-25-18-10-15(22)5-8-17(18)20(14)26-19/h3-10,12H,11H2,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=81.2048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.966 g/mol  logS: -8.93917  SlogP: 7.3163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226913  Sterimol/B1: 2.51179  Sterimol/B2: 4.07535  Sterimol/B3: 4.11625
  Sterimol/B4: 5.591  Sterimol/L: 20.9804 
 
 Surface and Volume Properties
  Accessible surface: 645.62  Positive charged surface: 314.426  Negative charged surface: 331.194  Volume: 363.375
  Hydrophobic surface: 515.912  Hydrophilic surface: 129.708
 
 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.