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ENAMINE-ZINC06561054

 MMsINC code: MMs01674663
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6399 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: 0.0778756  Sterimol/B1: 3.24613  Sterimol/B2: 4.17713  Sterimol/B3: 4.53469
  Sterimol/B4: 8.13256  Sterimol/L: 17.702 
 
 Surface and Volume Properties
  Accessible surface: 677.043  Positive charged surface: 409.74  Negative charged surface: 260.231  Volume: 398.125
  Hydrophobic surface: 581.431  Hydrophilic surface: 95.612
 
 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.