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PUBCHEM-ZINC03749022

 MMsINC code: MMs03069433
Type: Neutral
Formula: C14H12N2O2S
SMILES:   S1C=C(n2cc(nc12)C(O)=O)c1ccc(cc1)CC
InChI:   InChI=1/C14H12N2O2S/c1-2-9-3-5-10(6-4-9)12-8-19-14-15-11(13(17)18)7-16(12)14/h3-8H,2H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=66.6127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.328 g/mol  logS: -4.27686  SlogP: 2.91336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664644  Sterimol/B1: 2.74612  Sterimol/B2: 2.98474  Sterimol/B3: 4.01509
  Sterimol/B4: 7.13892  Sterimol/L: 14.4227 
 
 Surface and Volume Properties
  Accessible surface: 495.372  Positive charged surface: 256.781  Negative charged surface: 238.591  Volume: 249.75
  Hydrophobic surface: 321.493  Hydrophilic surface: 173.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03069434
PUBCHEM-ZINC03749022