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CHEMBRIDGE-ZINC00065093

 MMsINC code: MMs00585535
Type: Neutral
Formula: C14H10N4O4S
SMILES:   s1cc(c2c1N=CN(CC(=O)N)C2=O)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H10N4O4S/c15-11(19)5-17-7-16-13-12(14(17)20)10(6-23-13)8-2-1-3-9(4-8)18(21)22/h1-4,6-7H,5H2,(H2,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.324 g/mol  logS: -5.44192  SlogP: 1.9242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069951  Sterimol/B1: 2.15412  Sterimol/B2: 2.39644  Sterimol/B3: 4.42863
  Sterimol/B4: 8.06857  Sterimol/L: 14.4634 
 
 Surface and Volume Properties
  Accessible surface: 517.269  Positive charged surface: 245.063  Negative charged surface: 272.206  Volume: 269.25
  Hydrophobic surface: 272.902  Hydrophilic surface: 244.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.