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CHEMBRIDGE-ZINC01055461

 MMsINC code: MMs00654548
Type: Neutral
Formula: C12H11N3O3S
SMILES:   s1c(cnc1NC(=O)c1cc([N+](=O)[O-])c(cc1)C)C
InChI:   InChI=1/C12H11N3O3S/c1-7-3-4-9(5-10(7)15(17)18)11(16)14-12-13-6-8(2)19-12/h3-6H,1-2H3,(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.304 g/mol  logS: -4.09033  SlogP: 2.92044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0073756  Sterimol/B1: 2.39572  Sterimol/B2: 2.53365  Sterimol/B3: 3.20067
  Sterimol/B4: 5.57766  Sterimol/L: 15.8287 
 
 Surface and Volume Properties
  Accessible surface: 483.879  Positive charged surface: 241.589  Negative charged surface: 242.289  Volume: 238.25
  Hydrophobic surface: 348.286  Hydrophilic surface: 135.593
 
 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.