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PUBCHEM-ZINC04788516

 MMsINC code: MMs03171433
Type: Neutral
Formula: C21H18F3N3OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(CC)/C/1=N\c1cc(ccc1)C(F)
(F)F
InChI:   InChI=1/C21H18F3N3OS2/c1-3-26-15-10-5-6-11-16(15)29-19(26)17-18(28)27(4-2)20(30-17)25-14-9-7-8-13(12-14)21(22,23)24/h5-12H,3-4H2,1-2H3/b19-17+,25-20-

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Potential Energy
Epot(MMFF94)=114.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.521 g/mol  logS: -7.26416  SlogP: 6.401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597122  Sterimol/B1: 2.02698  Sterimol/B2: 3.24535  Sterimol/B3: 5.68335
  Sterimol/B4: 8.5413  Sterimol/L: 18.5159 
 
 Surface and Volume Properties
  Accessible surface: 658.102  Positive charged surface: 331.718  Negative charged surface: 326.384  Volume: 381.5
  Hydrophobic surface: 420.461  Hydrophilic surface: 237.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.