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ASINEX-ZINC00903770

 MMsINC code: MMs00213814
Type: Neutral
Formula: C19H20N2O5S
SMILES:   S(=O)(=O)(NNC(=O)c1oc2c(c1)cccc2)c1ccc(OCC(C)C)cc1
InChI:   InChI=1/C19H20N2O5S/c1-13(2)12-25-15-7-9-16(10-8-15)27(23,24)21-20-19(22)18-11-14-5-3-4-6-17(14)26-18/h3-11,13,21H,12H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=99.2782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -5.93727  SlogP: 3.0909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273634  Sterimol/B1: 3.16507  Sterimol/B2: 3.83489  Sterimol/B3: 5.1844
  Sterimol/B4: 8.07832  Sterimol/L: 18.0359 
 
 Surface and Volume Properties
  Accessible surface: 662.003  Positive charged surface: 371.918  Negative charged surface: 284.876  Volume: 350.875
  Hydrophobic surface: 480.376  Hydrophilic surface: 181.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.