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PUBCHEM-ZINC00215530

 MMsINC code: MMs02640636
Type: Neutral
Formula: C15H14N4O2S
SMILES:   s1c2nc(nc(Nc3cc([N+](=O)[O-])ccc3)c2c(C)c1C)C
InChI:   InChI=1/C15H14N4O2S/c1-8-9(2)22-15-13(8)14(16-10(3)17-15)18-11-5-4-6-12(7-11)19(20)21/h4-7H,1-3H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -5.74063  SlogP: 4.26836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409305  Sterimol/B1: 2.85491  Sterimol/B2: 3.06508  Sterimol/B3: 3.32156
  Sterimol/B4: 8.53272  Sterimol/L: 15.295 
 
 Surface and Volume Properties
  Accessible surface: 524.109  Positive charged surface: 248.679  Negative charged surface: 269.991  Volume: 280.625
  Hydrophobic surface: 399.351  Hydrophilic surface: 124.758
 
 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.