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COMGENEX-ZINC04781684

 MMsINC code: MMs01160281
Type: Neutral
Formula: C23H33N3O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)CCCCC)CCCOCC)C
InChI:   InChI=1/C23H33N3O3S/c1-4-6-7-9-19-10-12-20(13-11-19)22(28)26(14-8-15-29-5-2)16-21(27)25-23-24-18(3)17-30-23/h10-13,17H,4-9,14-16H2,1-3H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=88.5589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.601 g/mol  logS: -6.41263  SlogP: 4.69169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748291  Sterimol/B1: 2.52237  Sterimol/B2: 2.62808  Sterimol/B3: 5.88798
  Sterimol/B4: 12.4034  Sterimol/L: 20.9639 
 
 Surface and Volume Properties
  Accessible surface: 804.952  Positive charged surface: 552.992  Negative charged surface: 251.96  Volume: 435.875
  Hydrophobic surface: 666.05  Hydrophilic surface: 138.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.