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ENAMINE-ZINC03393730

 MMsINC code: MMs01415388
Type: Neutral
Formula: C19H14F2N4OS3
SMILES:   s1c2ncnc(SCC(=O)Nc3scc(n3)-c3cc(F)c(F)cc3)c2c(C)c1C
InChI:   InChI=1/C19H14F2N4OS3/c1-9-10(2)29-18-16(9)17(22-8-23-18)27-7-15(26)25-19-24-14(6-28-19)11-3-4-12(20)13(21)5-11/h3-6,8H,7H2,1-2H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=89.0872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.542 g/mol  logS: -8.81213  SlogP: 5.44064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00327753  Sterimol/B1: 2.46963  Sterimol/B2: 2.51239  Sterimol/B3: 2.5246
  Sterimol/B4: 7.69595  Sterimol/L: 22.0451 
 
 Surface and Volume Properties
  Accessible surface: 671.948  Positive charged surface: 338.482  Negative charged surface: 328.727  Volume: 370.875
  Hydrophobic surface: 517.397  Hydrophilic surface: 154.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.