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PUBCHEM-ZINC01049232

 MMsINC code: MMs02760793
Type: Neutral
Formula: C24H26N2O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C24H26N2O3S/c1-3-23(20-12-8-5-9-13-20)24(27)25-21-14-16-22(17-15-21)30(28,29)26(2)18-19-10-6-4-7-11-19/h4-17,23H,3,18H2,1-2H3,(H,25,27)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -5.81479  SlogP: 4.906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389319  Sterimol/B1: 2.79248  Sterimol/B2: 3.4653  Sterimol/B3: 4.41483
  Sterimol/B4: 7.40766  Sterimol/L: 19.7606 
 
 Surface and Volume Properties
  Accessible surface: 711.12  Positive charged surface: 424.208  Negative charged surface: 286.912  Volume: 410
  Hydrophobic surface: 611.38  Hydrophilic surface: 99.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.