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ENAMINE-ZINC05893877

 MMsINC code: MMs01644530
Type: Neutral
Formula: C17H19N3O5S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(=O)Nc1cccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C17H19N3O5S/c1-25-14-4-6-15(7-5-14)26(23,24)20-11-13(21)9-16(20)17(22)19-12-3-2-8-18-10-12/h2-8,10,13,16,21H,9,11H2,1H3,(H,19,22)/t13-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=113.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.421 g/mol  logS: -2.23518  SlogP: 0.8528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125052  Sterimol/B1: 2.7731  Sterimol/B2: 3.75322  Sterimol/B3: 5.36361
  Sterimol/B4: 10.0461  Sterimol/L: 14.0393 
 
 Surface and Volume Properties
  Accessible surface: 590.685  Positive charged surface: 403.656  Negative charged surface: 187.029  Volume: 328.5
  Hydrophobic surface: 442.743  Hydrophilic surface: 147.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.