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PUBCHEM-ZINC06096463

 MMsINC code: MMs03542557
Type: Neutral
Formula: C14H11NO3S
SMILES:   S(CC=1OC=C(OCc2ccccc2)C(=O)C=1)C#N
InChI:   InChI=1/C14H11NO3S/c15-10-19-9-12-6-13(16)14(8-17-12)18-7-11-4-2-1-3-5-11/h1-6,8H,7,9H2

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Potential Energy
Epot(MMFF94)=61.3215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.312 g/mol  logS: -4.53526  SlogP: 3.00848  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.052259  Sterimol/B1: 3.33117  Sterimol/B2: 3.49157  Sterimol/B3: 3.53819
  Sterimol/B4: 3.54694  Sterimol/L: 18.4668 
 
 Surface and Volume Properties
  Accessible surface: 519.02  Positive charged surface: 243.92  Negative charged surface: 275.1  Volume: 251.125
  Hydrophobic surface: 331.537  Hydrophilic surface: 187.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.