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PUBCHEM-ZINC02153465

 MMsINC code: MMs02877204
Type: Neutral
Formula: C15H10F3N3OS2
SMILES:   s1c2c(ncnc2Sc2ccccc2NC(=O)C(F)(F)F)c(c1)C
InChI:   InChI=1/C15H10F3N3OS2/c1-8-6-23-12-11(8)19-7-20-13(12)24-10-5-3-2-4-9(10)21-14(22)15(16,17)18/h2-7H,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.391 g/mol  logS: -6.35904  SlogP: 5.07162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118441  Sterimol/B1: 3.42106  Sterimol/B2: 4.79573  Sterimol/B3: 5.29533
  Sterimol/B4: 6.06824  Sterimol/L: 14.376 
 
 Surface and Volume Properties
  Accessible surface: 539.34  Positive charged surface: 232.818  Negative charged surface: 306.522  Volume: 292.625
  Hydrophobic surface: 333.445  Hydrophilic surface: 205.895
 
 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.