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KEYORGANICS-ZINC01396714

 MMsINC code: MMs02103594
Type: Neutral
Formula: C13H11F4N3S
SMILES:   S(c1ccc(F)cc1)c1nc(nc(c1)C(F)(F)F)NCC
InChI:   InChI=1/C13H11F4N3S/c1-2-18-12-19-10(13(15,16)17)7-11(20-12)21-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.31 g/mol  logS: -5.67412  SlogP: 4.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112774  Sterimol/B1: 2.01188  Sterimol/B2: 3.70576  Sterimol/B3: 3.73404
  Sterimol/B4: 8.74593  Sterimol/L: 13.4971 
 
 Surface and Volume Properties
  Accessible surface: 498.061  Positive charged surface: 229.221  Negative charged surface: 268.84  Volume: 256
  Hydrophobic surface: 280.382  Hydrophilic surface: 217.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.