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MAYBRIDGE-ZINC00096451

 MMsINC code: MMs02131053
Type: Neutral
Formula: C12H12O2S2
SMILES:   s1cccc1S(=O)(=O)Cc1ccc(cc1)C
InChI:   InChI=1/C12H12O2S2/c1-10-4-6-11(7-5-10)9-16(13,14)12-3-2-8-15-12/h2-8H,9H2,1H3

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Potential Energy
Epot(MMFF94)=54.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.358 g/mol  logS: -3.7324  SlogP: 3.29682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033802  Sterimol/B1: 2.99071  Sterimol/B2: 3.18343  Sterimol/B3: 3.5524
  Sterimol/B4: 3.94735  Sterimol/L: 15.1118 
 
 Surface and Volume Properties
  Accessible surface: 458.573  Positive charged surface: 215.415  Negative charged surface: 243.158  Volume: 227.75
  Hydrophobic surface: 406.833  Hydrophilic surface: 51.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.