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IBS-ZINC00527224

 MMsINC code: MMs01746776
Type: Neutral
Formula: C14H11F2N3S2
SMILES:   s1cccc1-c1nnc(SCc2c(F)cccc2F)n1C
InChI:   InChI=1/C14H11F2N3S2/c1-19-13(12-6-3-7-20-12)17-18-14(19)21-8-9-10(15)4-2-5-11(9)16/h2-7H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.391 g/mol  logS: -6.1666  SlogP: 4.7397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466362  Sterimol/B1: 2.05131  Sterimol/B2: 3.34773  Sterimol/B3: 4.27407
  Sterimol/B4: 5.70694  Sterimol/L: 17.7228 
 
 Surface and Volume Properties
  Accessible surface: 522.306  Positive charged surface: 256.88  Negative charged surface: 265.426  Volume: 273.75
  Hydrophobic surface: 450.601  Hydrophilic surface: 71.705
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.