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IBS-ZINC01817142

 MMsINC code: MMs01776935
Type: Neutral
Formula: C16H12F2N2S3
SMILES:   s1c(SCc2ccc(F)cc2)nnc1SCc1ccc(F)cc1
InChI:   InChI=1/C16H12F2N2S3/c17-13-5-1-11(2-6-13)9-21-15-19-20-16(23-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.48 g/mol  logS: -8.09339  SlogP: 5.9337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128445  Sterimol/B1: 2.14771  Sterimol/B2: 2.42213  Sterimol/B3: 4.66951
  Sterimol/B4: 4.81751  Sterimol/L: 21.597 
 
 Surface and Volume Properties
  Accessible surface: 601.997  Positive charged surface: 261.276  Negative charged surface: 340.722  Volume: 312
  Hydrophobic surface: 478.149  Hydrophilic surface: 123.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.