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CHEMSTAR-ZINC03163036

 MMsINC code: MMs01085110
Type: Neutral
Formula: C10H10O2S
SMILES:   S1(=O)(=O)C=C(c2c1cccc2)CC
InChI:   InChI=1/C10H10O2S/c1-2-8-7-13(11,12)10-6-4-3-5-9(8)10/h3-7H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.254 g/mol  logS: -2.45271  SlogP: 2.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985403  Sterimol/B1: 2.48487  Sterimol/B2: 3.42699  Sterimol/B3: 3.60887
  Sterimol/B4: 5.85615  Sterimol/L: 10.6169 
 
 Surface and Volume Properties
  Accessible surface: 369.097  Positive charged surface: 181.061  Negative charged surface: 188.036  Volume: 174.375
  Hydrophobic surface: 268.856  Hydrophilic surface: 100.241
 
 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.