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ENAMINE-ZINC03474795

 MMsINC code: MMs01463029
Type: Neutral
Formula: C13H12N4O3S
SMILES:   S(CC(=O)Nc1cccc([N+](=O)[O-])c1C)c1ncccn1
InChI:   InChI=1/C13H12N4O3S/c1-9-10(4-2-5-11(9)17(19)20)16-12(18)8-21-13-14-6-3-7-15-13/h2-7H,8H2,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.33 g/mol  logS: -4.85801  SlogP: 2.42402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118312  Sterimol/B1: 1.969  Sterimol/B2: 2.5116  Sterimol/B3: 2.7074
  Sterimol/B4: 6.72501  Sterimol/L: 17.4889 
 
 Surface and Volume Properties
  Accessible surface: 517.706  Positive charged surface: 289.202  Negative charged surface: 228.504  Volume: 260.875
  Hydrophobic surface: 344.783  Hydrophilic surface: 172.923
 
 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.