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ASINEX-ZINC04322367

 MMsINC code: MMs00325945
Type: Neutral
Formula: C12H8OS2
SMILES:   Sc1cc2c3cc(S)ccc3oc2cc1
InChI:   InChI=1/C12H8OS2/c14-7-1-3-11-9(5-7)10-6-8(15)2-4-12(10)13-11/h1-6,14-15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -6.71285  SlogP: 4.1634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127645  Sterimol/B1: 2.32407  Sterimol/B2: 2.45186  Sterimol/B3: 3.50678
  Sterimol/B4: 4.77368  Sterimol/L: 12.9205 
 
 Surface and Volume Properties
  Accessible surface: 425.202  Positive charged surface: 189.747  Negative charged surface: 223.181  Volume: 206.25
  Hydrophobic surface: 304.944  Hydrophilic surface: 120.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.