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ACROSORGANICS-ZINC00160661

 MMsINC code: MMs00005944
Type: Neutral
Formula: C9H10O2S
SMILES:   S(=O)(=O)(CC=C)c1ccccc1
InChI:   InChI=1/C9H10O2S/c1-2-8-12(10,11)9-6-4-3-5-7-9/h2-7H,1,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -2.0218  SlogP: 1.6463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724025  Sterimol/B1: 2.32174  Sterimol/B2: 3.24896  Sterimol/B3: 4.03491
  Sterimol/B4: 4.2536  Sterimol/L: 12.5933 
 
 Surface and Volume Properties
  Accessible surface: 376.764  Positive charged surface: 187.437  Negative charged surface: 189.327  Volume: 169.875
  Hydrophobic surface: 270.709  Hydrophilic surface: 106.055
 
 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.