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CHEMBRIDGE-ZINC02857807

 MMsINC code: MMs00727829
Type: Neutral
Formula: C13H11N3O5S
SMILES:   s1ccc(NC(=O)Nc2cc([N+](=O)[O-])ccc2)c1C(OC)=O
InChI:   InChI=1/C13H11N3O5S/c1-21-12(17)11-10(5-6-22-11)15-13(18)14-8-3-2-4-9(7-8)16(19)20/h2-7H,1H3,(H2,14,15,18)

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Potential Energy
Epot(MMFF94)=70.6212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.313 g/mol  logS: -4.23068  SlogP: 3.0869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019964  Sterimol/B1: 2.63372  Sterimol/B2: 2.71131  Sterimol/B3: 3.12358
  Sterimol/B4: 7.61373  Sterimol/L: 17.2286 
 
 Surface and Volume Properties
  Accessible surface: 528.297  Positive charged surface: 265.487  Negative charged surface: 262.81  Volume: 264.875
  Hydrophobic surface: 360.463  Hydrophilic surface: 167.834
 
 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: no related molecules available.