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ASINEX-ZINC04888752

 MMsINC code: MMs00395212
Type: Neutral
Formula: C17H18N4O5S
SMILES:   S(=O)(=O)(N1CCC(NC(=O)c2cccnc2)CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H18N4O5S/c22-17(13-2-1-9-18-12-13)19-14-7-10-20(11-8-14)27(25,26)16-5-3-15(4-6-16)21(23)24/h1-6,9,12,14H,7-8,10-11H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=67.3931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.42 g/mol  logS: -3.32338  SlogP: 1.5729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462961  Sterimol/B1: 2.86533  Sterimol/B2: 3.28192  Sterimol/B3: 5.04055
  Sterimol/B4: 5.33882  Sterimol/L: 20.3241 
 
 Surface and Volume Properties
  Accessible surface: 614.187  Positive charged surface: 342.393  Negative charged surface: 271.794  Volume: 335.25
  Hydrophobic surface: 428.855  Hydrophilic surface: 185.332
 
 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.