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ENAMINE-ZINC05263375

 MMsINC code: MMs01604670
Type: Neutral
Formula: C16H14FN3O2S
SMILES:   S(CC(=O)NCc1occc1)c1nccn1-c1cc(F)ccc1
InChI:   InChI=1/C16H14FN3O2S/c17-12-3-1-4-13(9-12)20-7-6-18-16(20)23-11-15(21)19-10-14-5-2-8-22-14/h1-9H,10-11H2,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.371 g/mol  logS: -5.31713  SlogP: 3.2793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344154  Sterimol/B1: 2.58737  Sterimol/B2: 3.68239  Sterimol/B3: 4.06988
  Sterimol/B4: 6.78941  Sterimol/L: 17.997 
 
 Surface and Volume Properties
  Accessible surface: 588.05  Positive charged surface: 326.478  Negative charged surface: 261.572  Volume: 295.75
  Hydrophobic surface: 464.838  Hydrophilic surface: 123.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.