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ENAMINE-ZINC03500589

 MMsINC code: MMs01476622
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1c(nnc1SCC(=O)NCc1ccc(OC)cc1)Nc1ccc(OC)cc1
InChI:   InChI=1/C19H20N4O3S2/c1-25-15-7-3-13(4-8-15)11-20-17(24)12-27-19-23-22-18(28-19)21-14-5-9-16(26-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=84.4306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -6.60778  SlogP: 3.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263875  Sterimol/B1: 2.33458  Sterimol/B2: 3.18513  Sterimol/B3: 4.90576
  Sterimol/B4: 8.95933  Sterimol/L: 21.0911 
 
 Surface and Volume Properties
  Accessible surface: 722.718  Positive charged surface: 449.38  Negative charged surface: 273.337  Volume: 375.375
  Hydrophobic surface: 551.662  Hydrophilic surface: 171.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.