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ENAMINE-ZINC06561056

 MMsINC code: MMs01674664
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S(=O)(=O)(N(CC(=O)NC(CCc1ccccc1)C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H26N2O3S/c1-18(12-13-19-8-4-3-5-9-19)24-23(26)17-25(2)29(27,28)22-15-14-20-10-6-7-11-21(20)16-22/h3-11,14-16,18H,12-13,17H2,1-2H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -5.70724  SlogP: 3.59777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139616  Sterimol/B1: 2.24335  Sterimol/B2: 4.08139  Sterimol/B3: 7.7028
  Sterimol/B4: 8.77491  Sterimol/L: 16.4562 
 
 Surface and Volume Properties
  Accessible surface: 674.913  Positive charged surface: 399.407  Negative charged surface: 267.103  Volume: 400.25
  Hydrophobic surface: 574.551  Hydrophilic surface: 100.362
 
 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.