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ASINEX-ZINC04498156

 MMsINC code: MMs00343384
Type: Neutral
Formula: C14H15FN2OS
SMILES:   s1cccc1CNCCNC(=O)c1ccc(F)cc1
InChI:   InChI=1/C14H15FN2OS/c15-12-5-3-11(4-6-12)14(18)17-8-7-16-10-13-2-1-9-19-13/h1-6,9,16H,7-8,10H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.351 g/mol  logS: -3.1675  SlogP: 2.6732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228944  Sterimol/B1: 2.78094  Sterimol/B2: 3.54421  Sterimol/B3: 4.36889
  Sterimol/B4: 4.4323  Sterimol/L: 18.5375 
 
 Surface and Volume Properties
  Accessible surface: 536.005  Positive charged surface: 288.805  Negative charged surface: 247.2  Volume: 260
  Hydrophobic surface: 468.364  Hydrophilic surface: 67.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00343385
ASINEX-ZINC04498156