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PUBCHEM-ZINC06814514

 MMsINC code: MMs03865043
Type: Neutral
Formula: C22H26N2O3S
SMILES:   S(\C=C/c1ccccc1)CCC(=O)N1CC(OCC1)COc1ccc(nc1)C
InChI:   InChI=1/C22H26N2O3S/c1-18-7-8-20(15-23-18)27-17-21-16-24(11-12-26-21)22(25)10-14-28-13-9-19-5-3-2-4-6-19/h2-9,13,15,21H,10-12,14,16-17H2,1H3/b13-9-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -3.76284  SlogP: 3.79042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020375  Sterimol/B1: 2.97248  Sterimol/B2: 3.7911  Sterimol/B3: 4.20492
  Sterimol/B4: 5.19751  Sterimol/L: 24.5207 
 
 Surface and Volume Properties
  Accessible surface: 733.222  Positive charged surface: 495.071  Negative charged surface: 238.151  Volume: 390.125
  Hydrophobic surface: 659.054  Hydrophilic surface: 74.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.