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ASINEX-ZINC03996080

 MMsINC code: MMs00295172
Type: Neutral
Formula: C13H20N2O4S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C13H20N2O4S/c1-4-8-14(9-5-2)20(18,19)12-7-6-11(3)13(10-12)15(16)17/h6-7,10H,4-5,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.379 g/mol  logS: -3.3071  SlogP: 2.71392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11151  Sterimol/B1: 1.969  Sterimol/B2: 2.38998  Sterimol/B3: 5.29643
  Sterimol/B4: 8.10439  Sterimol/L: 14.2372 
 
 Surface and Volume Properties
  Accessible surface: 510.556  Positive charged surface: 285.345  Negative charged surface: 225.211  Volume: 275.875
  Hydrophobic surface: 349.591  Hydrophilic surface: 160.965
 
 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.