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COMGENEX-ZINC04455068

 MMsINC code: MMs01139630
Type: Neutral
Formula: C24H33N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCCCC)C1CCCCC1
InChI:   InChI=1/C24H33N3O2S/c1-2-3-4-6-9-19-12-14-20(15-13-19)23(29)27(21-10-7-5-8-11-21)18-22(28)26-24-25-16-17-30-24/h12-17,21H,2-11,18H2,1H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=286.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.613 g/mol  logS: -7.41398  SlogP: 5.67947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817341  Sterimol/B1: 4.52981  Sterimol/B2: 5.01203  Sterimol/B3: 5.87988
  Sterimol/B4: 6.43375  Sterimol/L: 21.2796 
 
 Surface and Volume Properties
  Accessible surface: 734.417  Positive charged surface: 514.676  Negative charged surface: 219.741  Volume: 423.5
  Hydrophobic surface: 616.311  Hydrophilic surface: 118.106
 
 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.