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NCID-ZINC01560550

 MMsINC code: MMs02222931
Type: Neutral
Formula: C19H26N2O4S2
SMILES:   S(OCCCCCOS(=O)(=NC)c1ccccc1)(=O)(=NC)c1ccccc1
InChI:   InChI=1/C19H26N2O4S2/c1-20-26(22,18-12-6-3-7-13-18)24-16-10-5-11-17-25-27(23,21-2)19-14-8-4-9-15-19/h3-4,6-9,12-15H,5,10-11,16-17H2,1-2H3/t26-,27+

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Potential Energy
Epot(MMFF94)=70.2186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.559 g/mol  logS: -4.05659  SlogP: 4.5439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058092  Sterimol/B1: 2.55249  Sterimol/B2: 5.25439  Sterimol/B3: 5.41496
  Sterimol/B4: 6.45345  Sterimol/L: 19.7487 
 
 Surface and Volume Properties
  Accessible surface: 713.872  Positive charged surface: 451.566  Negative charged surface: 262.306  Volume: 381.375
  Hydrophobic surface: 580.638  Hydrophilic surface: 133.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.