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CHEMDIV-ZINC05057700

MMsINC code: MMs00984982

Type: Neutral
Formula: C22H24N2O2S
SMILES:   S(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)NCCc1ccccc1
InChI:   InChI=1/C22H24N2O2S/c1-16-8-10-19(11-9-16)22-24-20(17(2)26-22)14-27-15-21(25)23-13-12-18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.4721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -6.79268  SlogP: 4.81691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285616  Sterimol/B1: 2.28296  Sterimol/B2: 3.30646  Sterimol/B3: 4.02253
  Sterimol/B4: 8.49056  Sterimol/L: 23.4814 
 
 Surface and Volume Properties
  Accessible surface: 725.724  Positive charged surface: 442.759  Negative charged surface: 282.965  Volume: 379.5
  Hydrophobic surface: 616.954  Hydrophilic surface: 108.77
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.