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COMGENEX-ZINC00961981

 MMsINC code: MMs01128188
Type: Neutral
Formula: C22H26N2O3S
SMILES:   s1cc(nc1CN(C(=O)\C=C\c1ccccc1)C1CCCCC1)C(OCC)=O
InChI:   InChI=1/C22H26N2O3S/c1-2-27-22(26)19-16-28-20(23-19)15-24(18-11-7-4-8-12-18)21(25)14-13-17-9-5-3-6-10-17/h3,5-6,9-10,13-14,16,18H,2,4,7-8,11-12,15H2,1H3/b14-13+

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Potential Energy
Epot(MMFF94)=87.6648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -4.73319  SlogP: 4.9609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106124  Sterimol/B1: 3.43956  Sterimol/B2: 4.3238  Sterimol/B3: 6.27541
  Sterimol/B4: 8.11946  Sterimol/L: 15.0558 
 
 Surface and Volume Properties
  Accessible surface: 693.057  Positive charged surface: 433.738  Negative charged surface: 259.319  Volume: 389.25
  Hydrophobic surface: 591.585  Hydrophilic surface: 101.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.