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NCID-ZINC01617509

 MMsINC code: MMs02266657
Type: Neutral
Formula: C9H10O2S
SMILES:   S(=O)(=O)(C(C)=C)c1ccccc1
InChI:   InChI=1/C9H10O2S/c1-8(2)12(10,11)9-6-4-3-5-7-9/h3-7H,1H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -2.09471  SlogP: 1.9939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150496  Sterimol/B1: 2.30991  Sterimol/B2: 2.52457  Sterimol/B3: 4.67543
  Sterimol/B4: 5.04566  Sterimol/L: 10.7538 
 
 Surface and Volume Properties
  Accessible surface: 361.618  Positive charged surface: 170.606  Negative charged surface: 191.011  Volume: 171
  Hydrophobic surface: 271.503  Hydrophilic surface: 90.115
 
 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.