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COMGENEX-ZINC04931984

 MMsINC code: MMs01171339
Type: Neutral
Formula: C19H22N4O4S
SMILES:   s1cc(nc1CN(CCCOCC)C(=O)Nc1cc(ccc1)C#N)C(OC)=O
InChI:   InChI=1/C19H22N4O4S/c1-3-27-9-5-8-23(12-17-22-16(13-28-17)18(24)26-2)19(25)21-15-7-4-6-14(10-15)11-20/h4,6-7,10,13H,3,5,8-9,12H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=63.3427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.475 g/mol  logS: -3.34875  SlogP: 3.52848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803924  Sterimol/B1: 4.34132  Sterimol/B2: 4.52693  Sterimol/B3: 5.31772
  Sterimol/B4: 8.79418  Sterimol/L: 18.8486 
 
 Surface and Volume Properties
  Accessible surface: 723.904  Positive charged surface: 469.186  Negative charged surface: 254.719  Volume: 375.75
  Hydrophobic surface: 531.906  Hydrophilic surface: 191.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.