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OAKWOOD-ZINC04244919

 MMsINC code: MMs02549598
Type: Neutral
Formula: C12H11NO2S
SMILES:   s1cccc1C(Nc1ccccc1)C(O)=O
InChI:   InChI=1/C12H11NO2S/c14-12(15)11(10-7-4-8-16-10)13-9-5-2-1-3-6-9/h1-8,11,13H,(H,14,15)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=68.2183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.291 g/mol  logS: -2.75175  SlogP: 3.0814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104775  Sterimol/B1: 2.70884  Sterimol/B2: 3.7158  Sterimol/B3: 4.40631
  Sterimol/B4: 4.58553  Sterimol/L: 13.3967 
 
 Surface and Volume Properties
  Accessible surface: 439.185  Positive charged surface: 210.651  Negative charged surface: 228.534  Volume: 216.5
  Hydrophobic surface: 350.471  Hydrophilic surface: 88.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02549599
OAKWOOD-ZINC04244919