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CHEMBRIDGE-ZINC04725626

 MMsINC code: MMs00780880
Type: Neutral
Formula: C11H9N3O4S
SMILES:   S=C1N\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N1C
InChI:   InChI=1/C11H9N3O4S/c1-13-10(16)7(12-11(13)19)4-6-2-3-9(15)8(5-6)14(17)18/h2-5,15H,1H3,(H,12,19)/b7-4-

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Potential Energy
Epot(MMFF94)=74.6757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.276 g/mol  logS: -4.037  SlogP: 0.9878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197664  Sterimol/B1: 2.51352  Sterimol/B2: 3.29023  Sterimol/B3: 4.08514
  Sterimol/B4: 4.95536  Sterimol/L: 14.5652 
 
 Surface and Volume Properties
  Accessible surface: 466.002  Positive charged surface: 223.368  Negative charged surface: 242.634  Volume: 226.875
  Hydrophobic surface: 216.024  Hydrophilic surface: 249.978
 
 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: no related molecules available.