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COMGENEX-ZINC00741743

 MMsINC code: MMs01126639
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)Nc1cc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C23H24N2O3S/c1-17-11-13-21(14-12-17)29(27,28)25-22(16-19-8-4-3-5-9-19)23(26)24-20-10-6-7-18(2)15-20/h3-15,22,25H,16H2,1-2H3,(H,24,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.9965  SlogP: 3.83171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13652  Sterimol/B1: 2.28742  Sterimol/B2: 2.8465  Sterimol/B3: 6.03634
  Sterimol/B4: 10.993  Sterimol/L: 15.5877 
 
 Surface and Volume Properties
  Accessible surface: 679.827  Positive charged surface: 384.659  Negative charged surface: 295.168  Volume: 386.75
  Hydrophobic surface: 602.782  Hydrophilic surface: 77.045
 
 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.