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ACROSORGANICS-ZINC00013563

 MMsINC code: MMs00002765
Type: Neutral
Formula: C12H10OS
SMILES:   S(=O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.277 g/mol  logS: -3.49891  SlogP: 2.8533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133888  Sterimol/B1: 2.15511  Sterimol/B2: 3.59219  Sterimol/B3: 3.79893
  Sterimol/B4: 4.92342  Sterimol/L: 11.7442 
 
 Surface and Volume Properties
  Accessible surface: 398.884  Positive charged surface: 210.641  Negative charged surface: 188.243  Volume: 196.25
  Hydrophobic surface: 353.019  Hydrophilic surface: 45.865
 
 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.