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ANALYTICONDISCOVERY-ZINC05412922

 MMsINC code: MMs00036608
Type: Neutral
Formula: C20H26N2O4S
SMILES:   S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NCc1occc1)c1ccccc1
InChI:   InChI=1/C20H26N2O4S/c1-2-16-15-22(27(24,25)19-8-4-3-5-9-19)11-10-17(16)13-20(23)21-14-18-7-6-12-26-18/h3-9,12,16-17H,2,10-11,13-15H2,1H3,(H,21,23)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.504 g/mol  logS: -4.2181  SlogP: 3.2893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122096  Sterimol/B1: 2.4451  Sterimol/B2: 5.03704  Sterimol/B3: 5.31356
  Sterimol/B4: 6.65327  Sterimol/L: 17.0179 
 
 Surface and Volume Properties
  Accessible surface: 623.175  Positive charged surface: 375.266  Negative charged surface: 247.908  Volume: 365.625
  Hydrophobic surface: 489.717  Hydrophilic surface: 133.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.