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ASINEX-ZINC00883885

 MMsINC code: MMs00207205
Type: Neutral
Formula: C18H14F3N3OS2
SMILES:   s1cccc1CNC(=O)CSc1nc(cc(n1)C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C18H14F3N3OS2/c19-18(20,21)15-9-14(12-5-2-1-3-6-12)23-17(24-15)27-11-16(25)22-10-13-7-4-8-26-13/h1-9H,10-11H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.456 g/mol  logS: -7.26267  SlogP: 5.2103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148496  Sterimol/B1: 3.31487  Sterimol/B2: 3.47384  Sterimol/B3: 3.88909
  Sterimol/B4: 6.71576  Sterimol/L: 20.6994 
 
 Surface and Volume Properties
  Accessible surface: 655.205  Positive charged surface: 273.624  Negative charged surface: 376.045  Volume: 339.625
  Hydrophobic surface: 437.822  Hydrophilic surface: 217.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.