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CHEMBRIDGE-ZINC04841469

 MMsINC code: MMs00798675
Type: Neutral
Formula: C14H14N4O3S
SMILES:   S(CC(=O)Nc1cc([N+](=O)[O-])c(cc1)C)c1nc(ccn1)C
InChI:   InChI=1/C14H14N4O3S/c1-9-3-4-11(7-12(9)18(20)21)17-13(19)8-22-14-15-6-5-10(2)16-14/h3-7H,8H2,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.357 g/mol  logS: -5.1714  SlogP: 2.73244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144254  Sterimol/B1: 2.89448  Sterimol/B2: 2.98966  Sterimol/B3: 3.13218
  Sterimol/B4: 5.39149  Sterimol/L: 18.4652 
 
 Surface and Volume Properties
  Accessible surface: 563.777  Positive charged surface: 315.348  Negative charged surface: 248.429  Volume: 279.25
  Hydrophobic surface: 381.318  Hydrophilic surface: 182.459
 
 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.