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ENAMINE-ZINC01511386

 MMsINC code: MMs01242310
Type: Neutral
Formula: C17H17N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H17N3O6S/c21-17(18-14-2-1-3-15(12-14)20(22)23)13-4-6-16(7-5-13)27(24,25)19-8-10-26-11-9-19/h1-7,12H,8-11H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.86 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: 0.0369965  Sterimol/B1: 2.86021  Sterimol/B2: 3.64292  Sterimol/B3: 4.32504
  Sterimol/B4: 6.478  Sterimol/L: 18.8069 
 
 Surface and Volume Properties
  Accessible surface: 609.548  Positive charged surface: 329.724  Negative charged surface: 279.823  Volume: 329.75
  Hydrophobic surface: 421.935  Hydrophilic surface: 187.613
 
 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.