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CHEMDIV-ZINC06803493

 MMsINC code: MMs01030647
Type: Neutral
Formula: C17H11ClN2OS2
SMILES:   Clc1cc2SCc3cc(sc3-c2cc1)C(=O)Nc1ncccc1
InChI:   InChI=1/C17H11ClN2OS2/c18-11-4-5-12-13(8-11)22-9-10-7-14(23-16(10)12)17(21)20-15-3-1-2-6-19-15/h1-8H,9H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=58.3221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.873 g/mol  logS: -6.48793  SlogP: 5.5879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00587989  Sterimol/B1: 2.79075  Sterimol/B2: 2.936  Sterimol/B3: 3.25586
  Sterimol/B4: 6.54347  Sterimol/L: 18.8745 
 
 Surface and Volume Properties
  Accessible surface: 564.764  Positive charged surface: 262.95  Negative charged surface: 301.815  Volume: 303.25
  Hydrophobic surface: 459.728  Hydrophilic surface: 105.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.