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CHEMBRIDGE-ZINC02873545

MMsINC code: MMs00730953

Type: Neutral
Formula: C13H12N4O5S
SMILES:   S(CC(=O)c1cc([N+](=O)[O-])c(OC)cc1)C=1NC(=O)C=C(N=1)N
InChI:   InChI=1/C13H12N4O5S/c1-22-10-3-2-7(4-8(10)17(20)21)9(18)6-23-13-15-11(14)5-12(19)16-13/h2-5H,6H2,1H3,(H3,14,15,16,19)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.5692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.328 g/mol  logS: -4.70042  SlogP: 0.8052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00510266  Sterimol/B1: 2.1555  Sterimol/B2: 2.37392  Sterimol/B3: 2.37647
  Sterimol/B4: 7.26453  Sterimol/L: 17.0704 
 
 Surface and Volume Properties
  Accessible surface: 550.069  Positive charged surface: 306.502  Negative charged surface: 243.567  Volume: 276.875
  Hydrophobic surface: 237.091  Hydrophilic surface: 312.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.