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PUBCHEM-ZINC06475606

 MMsINC code: MMs03755484
Type: Neutral
Formula: C12H11NO2S
SMILES:   s1cccc1COC(=O)Nc1ccccc1
InChI:   InChI=1/C12H11NO2S/c14-12(13-10-5-2-1-3-6-10)15-9-11-7-4-8-16-11/h1-8H,9H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=32.2034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.291 g/mol  logS: -3.23836  SlogP: 3.7632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310837  Sterimol/B1: 2.96829  Sterimol/B2: 3.51434  Sterimol/B3: 3.57826
  Sterimol/B4: 4.20543  Sterimol/L: 15.8629 
 
 Surface and Volume Properties
  Accessible surface: 462.192  Positive charged surface: 239.868  Negative charged surface: 222.324  Volume: 216.875
  Hydrophobic surface: 394.857  Hydrophilic surface: 67.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.