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PUBCHEM-ZINC03726265

 MMsINC code: MMs03058379
Type: Ionized
Formula: C16H20FN2S+
SMILES:   s1cc(cc1C([NH+]1CCNCC1)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/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.414 g/mol  logS: -3.17774  SlogP: 1.86862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191859  Sterimol/B1: 3.56253  Sterimol/B2: 4.31673  Sterimol/B3: 4.48661
  Sterimol/B4: 8.08457  Sterimol/L: 13.1618 
 
 Surface and Volume Properties
  Accessible surface: 523.054  Positive charged surface: 345.509  Negative charged surface: 177.545  Volume: 288.125
  Hydrophobic surface: 480.56  Hydrophilic surface: 42.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03058378
PUBCHEM-ZINC03726265