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ASINEX-ZINC00886351

 MMsINC code: MMs00208075
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C22H28N2O4S/c1-17(2)18-10-12-19(13-11-18)24(29(26,27)21-8-4-3-5-9-21)16-22(25)23-15-20-7-6-14-28-20/h3-5,8-13,17,20H,6-7,14-16H2,1-2H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -5.49425  SlogP: 3.3005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762535  Sterimol/B1: 3.62657  Sterimol/B2: 3.99073  Sterimol/B3: 4.07123
  Sterimol/B4: 11.3237  Sterimol/L: 16.983 
 
 Surface and Volume Properties
  Accessible surface: 717.542  Positive charged surface: 471.126  Negative charged surface: 246.417  Volume: 402.125
  Hydrophobic surface: 582.694  Hydrophilic surface: 134.848
 
 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.