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COMGENEX-ZINC04455376

 MMsINC code: MMs01139822
Type: Neutral
Formula: C19H21N3O6S
SMILES:   s1cc(nc1CN(CCOC)C(=O)\C=C\c1ccc([N+](=O)[O-])cc1)C(OCC)=O
InChI:   InChI=1/C19H21N3O6S/c1-3-28-19(24)16-13-29-17(20-16)12-21(10-11-27-2)18(23)9-6-14-4-7-15(8-5-14)22(25)26/h4-9,13H,3,10-12H2,1-2H3/b9-6+

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Potential Energy
Epot(MMFF94)=97.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.458 g/mol  logS: -4.19492  SlogP: 3.1828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826559  Sterimol/B1: 2.52001  Sterimol/B2: 2.80006  Sterimol/B3: 5.46435
  Sterimol/B4: 9.05732  Sterimol/L: 17.7723 
 
 Surface and Volume Properties
  Accessible surface: 708.232  Positive charged surface: 416.847  Negative charged surface: 291.384  Volume: 377.25
  Hydrophobic surface: 522.226  Hydrophilic surface: 186.006
 
 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.