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ASINEX-ZINC01656363

 MMsINC code: MMs00255578
Type: Neutral
Formula: C14H22N2O4S
SMILES:   S(=O)(=O)(N(CCCC)CCCC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H22N2O4S/c1-3-5-11-15(12-6-4-2)21(19,20)14-9-7-13(8-10-14)16(17)18/h7-10H,3-6,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.406 g/mol  logS: -4.17707  SlogP: 3.1857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118875  Sterimol/B1: 2.51911  Sterimol/B2: 2.56145  Sterimol/B3: 5.65256
  Sterimol/B4: 9.0435  Sterimol/L: 15.6931 
 
 Surface and Volume Properties
  Accessible surface: 552.876  Positive charged surface: 315.017  Negative charged surface: 237.859  Volume: 296.625
  Hydrophobic surface: 373.852  Hydrophilic surface: 179.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.