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CHEMBLOCK-ZINC04190004

 MMsINC code: MMs00546317
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(ccc1C)C)c1c2c(cccc2)c(OC)cc1
InChI:   InChI=1/C23H26N2O3S/c1-17-8-9-18(2)21(16-17)24-12-14-25(15-13-24)29(26,27)23-11-10-22(28-3)19-6-4-5-7-20(19)23/h4-11,16H,12-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -5.73168  SlogP: 3.97614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963038  Sterimol/B1: 3.21167  Sterimol/B2: 3.32819  Sterimol/B3: 5.96182
  Sterimol/B4: 6.81196  Sterimol/L: 18.8999 
 
 Surface and Volume Properties
  Accessible surface: 661.981  Positive charged surface: 428.087  Negative charged surface: 225.036  Volume: 392.125
  Hydrophobic surface: 594.432  Hydrophilic surface: 67.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.