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ENAMINE-ZINC03500552

 MMsINC code: MMs01476600
Type: Neutral
Formula: C19H20N4O2S2
SMILES:   s1c(nnc1SCC(=O)NC(C)c1ccccc1)Nc1ccc(OC)cc1
InChI:   InChI=1/C19H20N4O2S2/c1-13(14-6-4-3-5-7-14)20-17(24)12-26-19-23-22-18(27-19)21-15-8-10-16(25-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,20,24)(H,21,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=79.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -6.88461  SlogP: 4.3553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205525  Sterimol/B1: 2.32222  Sterimol/B2: 4.1875  Sterimol/B3: 4.66273
  Sterimol/B4: 7.23189  Sterimol/L: 20.2794 
 
 Surface and Volume Properties
  Accessible surface: 695.635  Positive charged surface: 397.905  Negative charged surface: 297.731  Volume: 370.375
  Hydrophobic surface: 529.834  Hydrophilic surface: 165.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.