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COMGENEX-ZINC04608311

 MMsINC code: MMs01152178
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)-c1ccccc1)CC1CC1
InChI:   InChI=1/C22H21N3O2S/c26-20(24-22-23-12-13-28-22)15-25(14-16-6-7-16)21(27)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-5,8-13,16H,6-7,14-15H2,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=127.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.94791  SlogP: 4.301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535756  Sterimol/B1: 3.23768  Sterimol/B2: 4.21453  Sterimol/B3: 4.92731
  Sterimol/B4: 8.89922  Sterimol/L: 17.1629 
 
 Surface and Volume Properties
  Accessible surface: 666.675  Positive charged surface: 368.171  Negative charged surface: 287.677  Volume: 374.875
  Hydrophobic surface: 533.73  Hydrophilic surface: 132.945
 
 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.