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IBS-ZINC01799317

 MMsINC code: MMs01775512
Type: Neutral
Formula: C17H13N3O6S2
SMILES:   s1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cnc1NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C17H13N3O6S2/c1-26-13-6-2-11(3-7-13)16(21)19-17-18-10-15(27-17)28(24,25)14-8-4-12(5-9-14)20(22)23/h2-10H,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.438 g/mol  logS: -5.94266  SlogP: 3.145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572195  Sterimol/B1: 3.65569  Sterimol/B2: 4.55118  Sterimol/B3: 4.67831
  Sterimol/B4: 6.3196  Sterimol/L: 20.0041 
 
 Surface and Volume Properties
  Accessible surface: 636.839  Positive charged surface: 301.778  Negative charged surface: 335.061  Volume: 337.625
  Hydrophobic surface: 425.654  Hydrophilic surface: 211.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.