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PUBCHEM-ZINC04548570

 MMsINC code: MMs03132188
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1ccc(NC(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C22H23N3O3S/c1-15-13-16(2)21(17(3)14-15)25-29(27,28)20-11-9-19(10-12-20)24-22(26)23-18-7-5-4-6-8-18/h4-14,25H,1-3H3,(H2,23,24,26)

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Potential Energy
Epot(MMFF94)=90.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -5.70875  SlogP: 5.05666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944526  Sterimol/B1: 2.09746  Sterimol/B2: 3.32689  Sterimol/B3: 5.09027
  Sterimol/B4: 9.03711  Sterimol/L: 18.68 
 
 Surface and Volume Properties
  Accessible surface: 664.18  Positive charged surface: 386.244  Negative charged surface: 277.936  Volume: 381.75
  Hydrophobic surface: 539.213  Hydrophilic surface: 124.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.