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ENAMINE-ZINC03282664

 MMsINC code: MMs01348880
Type: Neutral
Formula: C12H9NS2
SMILES:   s1c(ccc1C)-c1sc2c(n1)cccc2
InChI:   InChI=1/C12H9NS2/c1-8-6-7-11(14-8)12-13-9-4-2-3-5-10(9)15-12/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.343 g/mol  logS: -4.69159  SlogP: 4.33322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00448  Sterimol/B1: 2.19481  Sterimol/B2: 2.51239  Sterimol/B3: 3.14704
  Sterimol/B4: 4.82903  Sterimol/L: 14.7721 
 
 Surface and Volume Properties
  Accessible surface: 431.128  Positive charged surface: 207.737  Negative charged surface: 223.391  Volume: 211.625
  Hydrophobic surface: 404.155  Hydrophilic surface: 26.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.