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PUBCHEM-ZINC06424949

 MMsINC code: MMs03724556
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(C=1N(OCCc2ccccc2)C(=O)NC(=O)C=1CC)c1cc(cc(c1)C)C
InChI:   InChI=1/C22H24N2O3S/c1-4-19-20(25)23-22(26)24(27-11-10-17-8-6-5-7-9-17)21(19)28-18-13-15(2)12-16(3)14-18/h5-9,12-14H,4,10-11H2,1-3H3,(H,23,25,26)

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Potential Energy
Epot(MMFF94)=65.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -7.0415  SlogP: 4.74321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258013  Sterimol/B1: 2.38605  Sterimol/B2: 2.51327  Sterimol/B3: 7.20972
  Sterimol/B4: 10.7413  Sterimol/L: 15.1541 
 
 Surface and Volume Properties
  Accessible surface: 670.845  Positive charged surface: 393.285  Negative charged surface: 277.56  Volume: 384.5
  Hydrophobic surface: 529.748  Hydrophilic surface: 141.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.