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ASINEX-ZINC00916043

 MMsINC code: MMs00218491
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C)CC(=O)NCC1OCCC1)c1ccc(cc1)C
InChI:   InChI=1/C22H28N2O4S/c1-17-5-9-19(10-6-17)15-24(16-22(25)23-14-20-4-3-13-28-20)29(26,27)21-11-7-18(2)8-12-21/h5-12,20H,3-4,13-16H2,1-2H3,(H,23,25)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=80.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.88177  SlogP: 3.05594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056981  Sterimol/B1: 2.38244  Sterimol/B2: 3.67636  Sterimol/B3: 3.93062
  Sterimol/B4: 10.9542  Sterimol/L: 18.178 
 
 Surface and Volume Properties
  Accessible surface: 702.25  Positive charged surface: 470.56  Negative charged surface: 231.691  Volume: 401.125
  Hydrophobic surface: 616.56  Hydrophilic surface: 85.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.