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COMGENEX-ZINC04559541

 MMsINC code: MMs01145900
Type: Neutral
Formula: C23H33N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCCC)CCCCC)C
InChI:   InChI=1/C23H33N3O2S/c1-4-6-8-10-19-11-13-20(14-12-19)22(28)26(15-9-7-5-2)17-21(27)25-23-24-16-18(3)29-23/h11-14,16H,4-10,15,17H2,1-3H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=80.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.602 g/mol  logS: -7.30043  SlogP: 5.45529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723443  Sterimol/B1: 2.50846  Sterimol/B2: 3.16485  Sterimol/B3: 5.61237
  Sterimol/B4: 11.8756  Sterimol/L: 19.9088 
 
 Surface and Volume Properties
  Accessible surface: 781.456  Positive charged surface: 538.024  Negative charged surface: 243.432  Volume: 427.125
  Hydrophobic surface: 654.726  Hydrophilic surface: 126.73
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.