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CHEMBRIDGE-ZINC04673325

 MMsINC code: MMs00775818
Type: Neutral
Formula: C13H12N2O3S
SMILES:   s1cccc1CC(=O)Nc1cccc([N+](=O)[O-])c1C
InChI:   InChI=1/C13H12N2O3S/c1-9-11(5-2-6-12(9)15(17)18)14-13(16)8-10-4-3-7-19-10/h2-7H,8H2,1H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=85.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -4.17371  SlogP: 3.14589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440795  Sterimol/B1: 1.969  Sterimol/B2: 3.33082  Sterimol/B3: 3.76849
  Sterimol/B4: 6.76042  Sterimol/L: 15.4167 
 
 Surface and Volume Properties
  Accessible surface: 486.736  Positive charged surface: 229.551  Negative charged surface: 257.184  Volume: 241.125
  Hydrophobic surface: 385.899  Hydrophilic surface: 100.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.