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ASINEX-ZINC04999814

 MMsINC code: MMs00428842
Type: Neutral
Formula: C6H6OS
SMILES:   s1cc(cc1C)C=O
InChI:   InChI=1/C6H6OS/c1-5-2-6(3-7)4-8-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.179 g/mol  logS: -1.35813  SlogP: 1.86902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0244828  Sterimol/B1: 2.19057  Sterimol/B2: 2.51192  Sterimol/B3: 3.16811
  Sterimol/B4: 4.20675  Sterimol/L: 9.88381 
 
 Surface and Volume Properties
  Accessible surface: 292.428  Positive charged surface: 143.647  Negative charged surface: 148.782  Volume: 117.25
  Hydrophobic surface: 227.914  Hydrophilic surface: 64.514
 
 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.