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NCID-ZINC00638913

 MMsINC code: MMs02217600
Type: Neutral
Formula: C22H24N2O4S2
SMILES:   S(=O)(=O)(NCc1cc(ccc1)CNS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H24N2O4S2/c1-17-6-10-21(11-7-17)29(25,26)23-15-19-4-3-5-20(14-19)16-24-30(27,28)22-12-8-18(2)9-13-22/h3-14,23-24H,15-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.576 g/mol  logS: -5.54448  SlogP: 3.79324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491238  Sterimol/B1: 3.74299  Sterimol/B2: 4.69774  Sterimol/B3: 5.03796
  Sterimol/B4: 5.84448  Sterimol/L: 22.9594 
 
 Surface and Volume Properties
  Accessible surface: 743.923  Positive charged surface: 390.71  Negative charged surface: 353.212  Volume: 405.625
  Hydrophobic surface: 574.214  Hydrophilic surface: 169.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.