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ENAMINE-ZINC04807129

 MMsINC code: MMs01552276
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C22H22N2O3S/c1-16(13-14-17-7-3-2-4-8-17)23-21(25)15-24-19-11-5-9-18-10-6-12-20(22(18)19)28(24,26)27/h2-12,16H,13-15H2,1H3,(H,23,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=92.3515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -5.8856  SlogP: 3.48597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527459  Sterimol/B1: 2.02516  Sterimol/B2: 2.79609  Sterimol/B3: 4.82801
  Sterimol/B4: 7.7169  Sterimol/L: 19.7166 
 
 Surface and Volume Properties
  Accessible surface: 654.166  Positive charged surface: 357.436  Negative charged surface: 286.469  Volume: 368.75
  Hydrophobic surface: 539.187  Hydrophilic surface: 114.979
 
 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.