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ENAMINE-ZINC02636903

 MMsINC code: MMs01266251
Type: Neutral
Formula: C10H9F3N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NCC(F)(F)F)[nH]n1
InChI:   InChI=1/C10H9F3N4OS2/c11-10(12,13)5-14-7(18)4-20-9-15-8(16-17-9)6-2-1-3-19-6/h1-3H,4-5H2,(H,14,18)(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.335 g/mol  logS: -5.17029  SlogP: 2.7237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110738  Sterimol/B1: 2.63819  Sterimol/B2: 2.63895  Sterimol/B3: 3.57573
  Sterimol/B4: 6.63313  Sterimol/L: 16.9679 
 
 Surface and Volume Properties
  Accessible surface: 515.539  Positive charged surface: 223.072  Negative charged surface: 292.468  Volume: 246
  Hydrophobic surface: 243.445  Hydrophilic surface: 272.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.