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CHEMBLOCK-ZINC04547285

 MMsINC code: MMs00556178
Type: Neutral
Formula: C14H14N4O4S
SMILES:   S1\C(\NC(=O)C1CC(=O)Nc1ccccc1[N+](=O)[O-])=N\CC=C
InChI:   InChI=1/C14H14N4O4S/c1-2-7-15-14-17-13(20)11(23-14)8-12(19)16-9-5-3-4-6-10(9)18(21)22/h2-6,11H,1,7-8H2,(H,16,19)(H,15,17,20)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.356 g/mol  logS: -4.60668  SlogP: 1.697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607668  Sterimol/B1: 2.42358  Sterimol/B2: 3.45258  Sterimol/B3: 5.16314
  Sterimol/B4: 5.62723  Sterimol/L: 17.7397 
 
 Surface and Volume Properties
  Accessible surface: 565.78  Positive charged surface: 276.054  Negative charged surface: 289.726  Volume: 286.125
  Hydrophobic surface: 283.298  Hydrophilic surface: 282.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.