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PUBCHEM-ZINC00389846

 MMsINC code: MMs02671454
Type: Neutral
Formula: C9H10OS
SMILES:   S(C(=O)CC)c1ccccc1
InChI:   InChI=1/C9H10OS/c1-2-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -3.00272  SlogP: 2.7153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840218  Sterimol/B1: 2.1244  Sterimol/B2: 3.63427  Sterimol/B3: 3.80702
  Sterimol/B4: 4.61569  Sterimol/L: 12.2452 
 
 Surface and Volume Properties
  Accessible surface: 373.735  Positive charged surface: 209.837  Negative charged surface: 163.897  Volume: 166.125
  Hydrophobic surface: 291.455  Hydrophilic surface: 82.28
 
 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.