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CHEMBRIDGE-ZINC00084262

 MMsINC code: MMs00586869
Type: Neutral
Formula: C14H12N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C14H12N2O5S/c1-2-21-14(18)9-3-5-10(6-4-9)15-13(17)11-7-8-12(22-11)16(19)20/h3-8H,2H2,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=71.4557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.325 g/mol  logS: -4.97197  SlogP: 3.0853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011429  Sterimol/B1: 2.4879  Sterimol/B2: 2.94679  Sterimol/B3: 3.2635
  Sterimol/B4: 4.97662  Sterimol/L: 19.9799 
 
 Surface and Volume Properties
  Accessible surface: 554.935  Positive charged surface: 262.754  Negative charged surface: 292.181  Volume: 271.25
  Hydrophobic surface: 366.668  Hydrophilic surface: 188.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.