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ENAMINE-ZINC03372431

 MMsINC code: MMs01402617
Type: Neutral
Formula: C13H10FIN2S
SMILES:   Ic1ccccc1NC(=S)Nc1ccc(F)cc1
InChI:   InChI=1/C13H10FIN2S/c14-9-5-7-10(8-6-9)16-13(18)17-12-4-2-1-3-11(12)15/h1-8H,(H2,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.205 g/mol  logS: -5.75519  SlogP: 4.2392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758964  Sterimol/B1: 2.2957  Sterimol/B2: 2.39156  Sterimol/B3: 4.95076
  Sterimol/B4: 6.44839  Sterimol/L: 14.6326 
 
 Surface and Volume Properties
  Accessible surface: 495.385  Positive charged surface: 204.153  Negative charged surface: 291.232  Volume: 256
  Hydrophobic surface: 422.188  Hydrophilic surface: 73.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.