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COMGENEX-ZINC04925390

 MMsINC code: MMs01169787
Type: Neutral
Formula: C24H27N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(c1ccccc1)c1ccccc1)CCCC)C
InChI:   InChI=1/C24H27N3O2S/c1-3-4-15-27(16-21(28)26-24-25-18(2)17-30-24)23(29)22(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17,22H,3-4,15-16H2,1-2H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=113.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.95434  SlogP: 4.85082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267214  Sterimol/B1: 2.41308  Sterimol/B2: 4.15564  Sterimol/B3: 6.69029
  Sterimol/B4: 12.1633  Sterimol/L: 15.7475 
 
 Surface and Volume Properties
  Accessible surface: 730.008  Positive charged surface: 441.548  Negative charged surface: 288.46  Volume: 416.75
  Hydrophobic surface: 629.506  Hydrophilic surface: 100.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.