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CHEMBLOCK-ZINC01423299

 MMsINC code: MMs00519581
Type: Neutral
Formula: C16H14F3N5OS2
SMILES:   s1c2c(nc1SCC(=O)N1c3n(ncn3)C(CC1C)C(F)(F)F)cccc2
InChI:   InChI=1/C16H14F3N5OS2/c1-9-6-12(16(17,18)19)24-14(20-8-21-24)23(9)13(25)7-26-15-22-10-4-2-3-5-11(10)27-15/h2-5,8-9,12H,6-7H2,1H3/t9-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=73.9957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.448 g/mol  logS: -6.43863  SlogP: 4.4241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252605  Sterimol/B1: 2.14092  Sterimol/B2: 3.06936  Sterimol/B3: 3.4647
  Sterimol/B4: 7.72051  Sterimol/L: 17.9613 
 
 Surface and Volume Properties
  Accessible surface: 594.591  Positive charged surface: 305.898  Negative charged surface: 288.693  Volume: 327.75
  Hydrophobic surface: 333.823  Hydrophilic surface: 260.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.