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PUBCHEM-ZINC03064192

 MMsINC code: MMs02988483
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S\1c2c(NC(=O)/C/1=C\c1ccccc1)cc(cc2)C(=O)N(CCC)CCC
InChI:   InChI=1/C22H24N2O2S/c1-3-12-24(13-4-2)22(26)17-10-11-19-18(15-17)23-21(25)20(27-19)14-16-8-6-5-7-9-16/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,23,25)/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -5.59887  SlogP: 5.0341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037846  Sterimol/B1: 3.40953  Sterimol/B2: 3.41881  Sterimol/B3: 4.2367
  Sterimol/B4: 7.25163  Sterimol/L: 18.9055 
 
 Surface and Volume Properties
  Accessible surface: 657.858  Positive charged surface: 396.441  Negative charged surface: 261.417  Volume: 375.125
  Hydrophobic surface: 497.845  Hydrophilic surface: 160.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.