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COMGENEX-ZINC06734611

 MMsINC code: MMs01197252
Type: Neutral
Formula: C25H24N2O2S
SMILES:   S1CC(=O)N(C1c1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1CCC
InChI:   InChI=1/C25H24N2O2S/c1-2-8-18-9-6-7-12-22(18)27-23(28)17-30-25(27)20-13-15-21(16-14-20)26-24(29)19-10-4-3-5-11-19/h3-7,9-16,25H,2,8,17H2,1H3,(H,26,29)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -7.43123  SlogP: 5.76547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842135  Sterimol/B1: 2.33591  Sterimol/B2: 4.01826  Sterimol/B3: 6.49452
  Sterimol/B4: 6.53766  Sterimol/L: 19.658 
 
 Surface and Volume Properties
  Accessible surface: 679.509  Positive charged surface: 387.709  Negative charged surface: 291.8  Volume: 405.625
  Hydrophobic surface: 553.576  Hydrophilic surface: 125.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.