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COMGENEX-ZINC04462156

 MMsINC code: MMs01141035
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(Oc1cc(ccc1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)CC(C)C)(=O)(=O)C
C
InChI:   InChI=1/C20H24N2O6S/c1-4-29(26,27)28-19-7-5-6-16(12-19)14-21(13-15(2)3)20(23)17-8-10-18(11-9-17)22(24)25/h5-12,15H,4,13-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=144.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -5.31458  SlogP: 3.8881  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0869816  Sterimol/B1: 3.93745  Sterimol/B2: 4.23596  Sterimol/B3: 4.37799
  Sterimol/B4: 7.41385  Sterimol/L: 17.8306 
 
 Surface and Volume Properties
  Accessible surface: 654.992  Positive charged surface: 330.187  Negative charged surface: 324.804  Volume: 376.625
  Hydrophobic surface: 414.932  Hydrophilic surface: 240.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.