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CHEMDIV-ZINC02960138

 MMsINC code: MMs00898611
Type: Neutral
Formula: C23H29N3O5S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NCCc1cc(OC)c(OC)cc1)(C)C
InChI:   InChI=1/C23H29N3O5S/c1-23(2,14-21-25-17-7-5-6-8-20(17)32(28,29)26-21)15-22(27)24-12-11-16-9-10-18(30-3)19(13-16)31-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,24,27)(H,25,26)

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Potential Energy
Epot(MMFF94)=103.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.567 g/mol  logS: -5.18194  SlogP: 3.19097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637631  Sterimol/B1: 3.86463  Sterimol/B2: 4.34071  Sterimol/B3: 5.19718
  Sterimol/B4: 6.15181  Sterimol/L: 21.6893 
 
 Surface and Volume Properties
  Accessible surface: 752.698  Positive charged surface: 503.575  Negative charged surface: 249.122  Volume: 425.125
  Hydrophobic surface: 574.2  Hydrophilic surface: 178.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.