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COMGENEX-ZINC04375227

 MMsINC code: MMs01133816
Type: Neutral
Formula: C21H24N2O2S
SMILES:   S1CC(N(C(=O)C(C)C)C1c1ccccc1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C21H24N2O2S/c1-14(2)20(25)23-18(13-26-21(23)16-7-5-4-6-8-16)19(24)22-17-11-9-15(3)10-12-17/h4-12,14,18,21H,13H2,1-3H3,(H,22,24)/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -5.32772  SlogP: 4.32782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106938  Sterimol/B1: 4.24604  Sterimol/B2: 4.32549  Sterimol/B3: 4.3366
  Sterimol/B4: 5.51041  Sterimol/L: 18.0246 
 
 Surface and Volume Properties
  Accessible surface: 626.171  Positive charged surface: 376.13  Negative charged surface: 250.041  Volume: 359
  Hydrophobic surface: 513.872  Hydrophilic surface: 112.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.