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CHEMDIV-ZINC05065962

 MMsINC code: MMs00986188
Type: Neutral
Formula: C22H27NO3S
SMILES:   S(CC(=O)NCCc1ccccc1)C1CC(Oc2c1cc(OC)cc2)(C)C
InChI:   InChI=1/C22H27NO3S/c1-22(2)14-20(18-13-17(25-3)9-10-19(18)26-22)27-15-21(24)23-12-11-16-7-5-4-6-8-16/h4-10,13,20H,11-12,14-15H2,1-3H3,(H,23,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.528 g/mol  logS: -5.45805  SlogP: 4.48497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344125  Sterimol/B1: 2.07456  Sterimol/B2: 3.4616  Sterimol/B3: 5.1696
  Sterimol/B4: 9.61921  Sterimol/L: 19.7827 
 
 Surface and Volume Properties
  Accessible surface: 698.929  Positive charged surface: 470.73  Negative charged surface: 228.198  Volume: 380.5
  Hydrophobic surface: 577.038  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.