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CHEMBRIDGE-ZINC04841421

 MMsINC code: MMs00798611
Type: Neutral
Formula: C14H14N4O3S
SMILES:   s1ccnc1NC(=O)c1cc([N+](=O)[O-])c(N2CCCC2)cc1
InChI:   InChI=1/C14H14N4O3S/c19-13(16-14-15-5-8-22-14)10-3-4-11(12(9-10)18(20)21)17-6-1-2-7-17/h3-5,8-9H,1-2,6-7H2,(H,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.357 g/mol  logS: -4.09626  SlogP: 2.9038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036196  Sterimol/B1: 3.20294  Sterimol/B2: 3.31458  Sterimol/B3: 3.43957
  Sterimol/B4: 6.50881  Sterimol/L: 16.7634 
 
 Surface and Volume Properties
  Accessible surface: 521.824  Positive charged surface: 305.443  Negative charged surface: 216.381  Volume: 274.625
  Hydrophobic surface: 367.64  Hydrophilic surface: 154.184
 
 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.