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COMGENEX-ZINC00741746

 MMsINC code: MMs01126640
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)Nc1ccccc1C)c1ccc(cc1)C
InChI:   InChI=1/C23H24N2O3S/c1-17-12-14-20(15-13-17)29(27,28)25-22(16-19-9-4-3-5-10-19)23(26)24-21-11-7-6-8-18(21)2/h3-15,22,25H,16H2,1-2H3,(H,24,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.68305  SlogP: 3.83171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141326  Sterimol/B1: 2.38734  Sterimol/B2: 4.08646  Sterimol/B3: 5.57854
  Sterimol/B4: 6.6988  Sterimol/L: 17.1474 
 
 Surface and Volume Properties
  Accessible surface: 638.196  Positive charged surface: 366.35  Negative charged surface: 271.846  Volume: 390.5
  Hydrophobic surface: 547.188  Hydrophilic surface: 91.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.