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KEYORGANICS-ZINC01382675

 MMsINC code: MMs02094221
Type: Neutral
Formula: C14H8F5N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(F)cc1F)C(F)(F)F)C
InChI:   InChI=1/C14H8F5N3OS/c1-22-13-7(11(21-22)14(17,18)19)5-10(24-13)12(23)20-9-3-2-6(15)4-8(9)16/h2-5H,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.294 g/mol  logS: -5.9022  SlogP: 4.8548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184734  Sterimol/B1: 2.19539  Sterimol/B2: 2.54306  Sterimol/B3: 3.47833
  Sterimol/B4: 7.3308  Sterimol/L: 16.047 
 
 Surface and Volume Properties
  Accessible surface: 526.296  Positive charged surface: 209.677  Negative charged surface: 311.335  Volume: 268.125
  Hydrophobic surface: 366.663  Hydrophilic surface: 159.633
 
 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.