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IBS-ZINC04995526

 MMsINC code: MMs01911198
Type: Neutral
Formula: C16H13FN2S3
SMILES:   s1c(SCc2cc(F)ccc2)nnc1SCc1ccccc1
InChI:   InChI=1/C16H13FN2S3/c17-14-8-4-7-13(9-14)11-21-16-19-18-15(22-16)20-10-12-5-2-1-3-6-12/h1-9H,10-11H2

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Potential Energy
Epot(MMFF94)=42.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -7.79841  SlogP: 5.7946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129265  Sterimol/B1: 2.2658  Sterimol/B2: 3.64974  Sterimol/B3: 3.832
  Sterimol/B4: 4.5515  Sterimol/L: 21.0329 
 
 Surface and Volume Properties
  Accessible surface: 602.676  Positive charged surface: 270.929  Negative charged surface: 331.747  Volume: 306.125
  Hydrophobic surface: 479.887  Hydrophilic surface: 122.789
 
 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.