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CHEMBRIDGE-ZINC04845929

 MMsINC code: MMs00802356
Type: Neutral
Formula: C12H11N3O4S
SMILES:   S=C1N\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N1CC
InChI:   InChI=1/C12H11N3O4S/c1-2-14-11(17)8(13-12(14)20)5-7-3-4-10(16)9(6-7)15(18)19/h3-6,16H,2H2,1H3,(H,13,20)/b8-5-

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Potential Energy
Epot(MMFF94)=73.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.303 g/mol  logS: -4.36421  SlogP: 1.3779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315125  Sterimol/B1: 2.29634  Sterimol/B2: 4.37444  Sterimol/B3: 4.48021
  Sterimol/B4: 4.5917  Sterimol/L: 15.7757 
 
 Surface and Volume Properties
  Accessible surface: 488.413  Positive charged surface: 229.942  Negative charged surface: 258.472  Volume: 244.375
  Hydrophobic surface: 227.208  Hydrophilic surface: 261.205
 
 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.