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ASINEX-ZINC04984169

 MMsINC code: MMs00422087
Type: Tautomer
Formula: C14H16FN3S
SMILES:   S(CCCNCc1ccccc1F)c1ncccn1
InChI:   InChI=1/C14H16FN3S/c15-13-6-2-1-5-12(13)11-16-7-4-10-19-14-17-8-3-9-18-14/h1-3,5-6,8-9,16H,4,7,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.367 g/mol  logS: -3.94247  SlogP: 3.1541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354961  Sterimol/B1: 2.24982  Sterimol/B2: 2.71567  Sterimol/B3: 4.16719
  Sterimol/B4: 4.39972  Sterimol/L: 18.6704 
 
 Surface and Volume Properties
  Accessible surface: 543.519  Positive charged surface: 356.332  Negative charged surface: 187.187  Volume: 265
  Hydrophobic surface: 458.188  Hydrophilic surface: 85.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00422086
ASINEX-ZINC04984169