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ASINEX-ZINC00754830

 MMsINC code: MMs00157086
Type: Neutral
Formula: C17H17N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H17N3O6S/c21-17(18-14-4-2-5-15(12-14)20(22)23)13-3-1-6-16(11-13)27(24,25)19-7-9-26-10-8-19/h1-6,11-12H,7-10H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.404 g/mol  logS: -4.35014  SlogP: 1.868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622746  Sterimol/B1: 2.51705  Sterimol/B2: 3.89678  Sterimol/B3: 4.59439
  Sterimol/B4: 7.94158  Sterimol/L: 18.3997 
 
 Surface and Volume Properties
  Accessible surface: 599.589  Positive charged surface: 323.196  Negative charged surface: 276.393  Volume: 328.5
  Hydrophobic surface: 416.427  Hydrophilic surface: 183.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.