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COMGENEX-ZINC04795345

 MMsINC code: MMs01161433
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)-c1ccccc1)CC1CC1)C
InChI:   InChI=1/C23H23N3O2S/c1-16-13-24-23(29-16)25-21(27)15-26(14-17-7-8-17)22(28)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-6,9-13,17H,7-8,14-15H2,1H3,(H,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -6.2613  SlogP: 4.60942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543626  Sterimol/B1: 1.969  Sterimol/B2: 3.24385  Sterimol/B3: 3.76508
  Sterimol/B4: 13.9868  Sterimol/L: 16.8064 
 
 Surface and Volume Properties
  Accessible surface: 704.898  Positive charged surface: 396.832  Negative charged surface: 295.582  Volume: 391.375
  Hydrophobic surface: 588.464  Hydrophilic surface: 116.434
 
 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.