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AURORAFEINCHEMIE-ZINC06733597

 MMsINC code: MMs00480440
Type: Neutral
Formula: C12H11NO2S
SMILES:   s1cc(cc1)C(Nc1ccccc1)C(O)=O
InChI:   InChI=1/C12H11NO2S/c14-12(15)11(9-6-7-16-8-9)13-10-4-2-1-3-5-10/h1-8,11,13H,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=72.4167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.291 g/mol  logS: -2.59883  SlogP: 3.0814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128492  Sterimol/B1: 2.80352  Sterimol/B2: 4.01098  Sterimol/B3: 4.18477
  Sterimol/B4: 4.49703  Sterimol/L: 13.2115 
 
 Surface and Volume Properties
  Accessible surface: 438.031  Positive charged surface: 200.293  Negative charged surface: 237.738  Volume: 216
  Hydrophobic surface: 350.977  Hydrophilic surface: 87.054
 
 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


MMs00480441
AURORAFEINCHEMIE-ZINC06733597