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COMGENEX-ZINC00741756

 MMsINC code: MMs01126642
Type: Neutral
Formula: C24H26N2O3S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)Nc1ccccc1CC)c1ccc(cc1)C
InChI:   InChI=1/C24H26N2O3S/c1-3-20-11-7-8-12-22(20)25-24(27)23(17-19-9-5-4-6-10-19)26-30(28,29)21-15-13-18(2)14-16-21/h4-16,23,26H,3,17H2,1-2H3,(H,25,27)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -6.19827  SlogP: 4.08566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254478  Sterimol/B1: 2.51549  Sterimol/B2: 4.48179  Sterimol/B3: 7.22719
  Sterimol/B4: 8.56433  Sterimol/L: 15.189 
 
 Surface and Volume Properties
  Accessible surface: 687.412  Positive charged surface: 395.268  Negative charged surface: 292.144  Volume: 406.25
  Hydrophobic surface: 600.923  Hydrophilic surface: 86.489
 
 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.