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CHEMBRIDGE-ZINC04820939

 MMsINC code: MMs00793114
Type: Neutral
Formula: C18H13N3O4S
SMILES:   S=C(Nc1c2c(ccc1)c(O)ccc2)NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H13N3O4S/c22-16-10-4-6-11-12(16)7-3-8-14(11)19-18(26)20-17(23)13-5-1-2-9-15(13)21(24)25/h1-10,22H,(H2,19,20,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.385 g/mol  logS: -7.12452  SlogP: 3.5804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673995  Sterimol/B1: 2.49448  Sterimol/B2: 4.951  Sterimol/B3: 5.11119
  Sterimol/B4: 6.66892  Sterimol/L: 17.5847 
 
 Surface and Volume Properties
  Accessible surface: 581.859  Positive charged surface: 276.126  Negative charged surface: 295.247  Volume: 314.75
  Hydrophobic surface: 375.736  Hydrophilic surface: 206.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.