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ASINEX-ZINC04943991

 MMsINC code: MMs00408567
Type: Neutral
Formula: C17H26N2O5S
SMILES:   S(=O)(=O)(NCCC)c1cc(C)c(OCC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C17H26N2O5S/c1-3-8-19-25(21,22)15-6-7-16(13(2)10-15)24-12-17(20)18-11-14-5-4-9-23-14/h6-7,10,14,19H,3-5,8-9,11-12H2,1-2H3,(H,18,20)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.47 g/mol  logS: -2.83028  SlogP: 1.35732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634436  Sterimol/B1: 2.01923  Sterimol/B2: 2.73428  Sterimol/B3: 6.96758
  Sterimol/B4: 7.12506  Sterimol/L: 20.0527 
 
 Surface and Volume Properties
  Accessible surface: 674.987  Positive charged surface: 467.428  Negative charged surface: 207.559  Volume: 347.125
  Hydrophobic surface: 507.266  Hydrophilic surface: 167.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.