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ASINEX-ZINC01361231

 MMsINC code: MMs00246450
Type: Neutral
Formula: C14H11NO2S
SMILES:   s1c2cc(n(c2cc1)Cc1ccccc1)C(O)=O
InChI:   InChI=1/C14H11NO2S/c16-14(17)12-8-13-11(6-7-18-13)15(12)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=41.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.313 g/mol  logS: -3.08156  SlogP: 3.7157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144256  Sterimol/B1: 2.59543  Sterimol/B2: 3.42357  Sterimol/B3: 4.44766
  Sterimol/B4: 6.92659  Sterimol/L: 12.0825 
 
 Surface and Volume Properties
  Accessible surface: 447.155  Positive charged surface: 209.285  Negative charged surface: 237.871  Volume: 235.625
  Hydrophobic surface: 354.869  Hydrophilic surface: 92.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00246451
ASINEX-ZINC01361231