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PUBCHEM-ZINC03726265

 MMsINC code: MMs03058378
Type: Neutral
Formula: C16H19FN2S
SMILES:   s1cc(cc1C(N1CCNCC1)c1ccccc1F)C
InChI:   InChI=1/C16H19FN2S/c1-12-10-15(20-11-12)16(19-8-6-18-7-9-19)13-4-2-3-5-14(13)17/h2-5,10-11,16,18H,6-9H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.406 g/mol  logS: -3.20213  SlogP: 3.28572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166539  Sterimol/B1: 3.25438  Sterimol/B2: 4.2543  Sterimol/B3: 4.61315
  Sterimol/B4: 7.65309  Sterimol/L: 12.8116 
 
 Surface and Volume Properties
  Accessible surface: 506.739  Positive charged surface: 334.487  Negative charged surface: 172.252  Volume: 281.5
  Hydrophobic surface: 475.232  Hydrophilic surface: 31.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03058379
PUBCHEM-ZINC03726265