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CHEMDIV-ZINC05065939

 MMsINC code: MMs00986180
Type: Neutral
Formula: C22H26ClNO3S
SMILES:   Clc1ccc(cc1)CCNC(=O)CSC1CC(Oc2c1cc(OC)cc2)(C)C
InChI:   InChI=1/C22H26ClNO3S/c1-22(2)13-20(18-12-17(26-3)8-9-19(18)27-22)28-14-21(25)24-11-10-15-4-6-16(23)7-5-15/h4-9,12,20H,10-11,13-14H2,1-3H3,(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.973 g/mol  logS: -6.19234  SlogP: 5.13837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343014  Sterimol/B1: 2.09621  Sterimol/B2: 3.46079  Sterimol/B3: 5.14912
  Sterimol/B4: 9.62695  Sterimol/L: 20.917 
 
 Surface and Volume Properties
  Accessible surface: 726.499  Positive charged surface: 448.784  Negative charged surface: 277.715  Volume: 395.875
  Hydrophobic surface: 604.608  Hydrophilic surface: 121.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.