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ASINEX-ZINC00270194

 MMsINC code: MMs00104349
Type: Neutral
Formula: C10H8F3N3S2
SMILES:   s1c(nnc1SCc1cc(ccc1)C(F)(F)F)N
InChI:   InChI=1/C10H8F3N3S2/c11-10(12,13)7-3-1-2-6(4-7)5-17-9-16-15-8(14)18-9/h1-4H,5H2,(H2,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.321 g/mol  logS: -5.49156  SlogP: 4.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319937  Sterimol/B1: 2.46203  Sterimol/B2: 2.95437  Sterimol/B3: 3.51536
  Sterimol/B4: 6.07717  Sterimol/L: 15.6652 
 
 Surface and Volume Properties
  Accessible surface: 471.653  Positive charged surface: 182.001  Negative charged surface: 289.652  Volume: 224.5
  Hydrophobic surface: 200.345  Hydrophilic surface: 271.308
 
 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.