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COMGENEX-ZINC04345311

 MMsINC code: MMs01131123
Type: Neutral
Formula: C18H19N3O6S
SMILES:   s1cc(nc1CN(CCOC)C(=O)\C=C\c1ccc([N+](=O)[O-])cc1)C(OC)=O
InChI:   InChI=1/C18H19N3O6S/c1-26-10-9-20(11-16-19-15(12-28-16)18(23)27-2)17(22)8-5-13-3-6-14(7-4-13)21(24)25/h3-8,12H,9-11H2,1-2H3/b8-5+

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Potential Energy
Epot(MMFF94)=99.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.431 g/mol  logS: -3.86771  SlogP: 2.7927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781929  Sterimol/B1: 2.11058  Sterimol/B2: 2.19773  Sterimol/B3: 5.18807
  Sterimol/B4: 9.46162  Sterimol/L: 17.6108 
 
 Surface and Volume Properties
  Accessible surface: 675.416  Positive charged surface: 405.479  Negative charged surface: 269.937  Volume: 357.5
  Hydrophobic surface: 510.071  Hydrophilic surface: 165.345
 
 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.