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ENAMINE-ZINC03220570

 MMsINC code: MMs01313098
Type: Neutral
Formula: C10H7NOS2
SMILES:   s1c2cc(O)c3sccc3c2nc1C
InChI:   InChI=1/C10H7NOS2/c1-5-11-9-6-2-3-13-10(6)7(12)4-8(9)14-5/h2-4,12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.304 g/mol  logS: -3.20076  SlogP: 3.52502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147914  Sterimol/B1: 2.08219  Sterimol/B2: 2.50025  Sterimol/B3: 4.67003
  Sterimol/B4: 4.91206  Sterimol/L: 11.7908 
 
 Surface and Volume Properties
  Accessible surface: 390.963  Positive charged surface: 186.928  Negative charged surface: 198.725  Volume: 187.125
  Hydrophobic surface: 325.362  Hydrophilic surface: 65.601
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.