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PUBCHEM-ZINC03726067

 MMsINC code: MMs03058259
Type: Ionized
Formula: C17H23N2S+
SMILES:   s1cccc1C([NH+]1CCNCC1)c1ccc(cc1)CC
InChI:   InChI=1/C17H22N2S/c1-2-14-5-7-15(8-6-14)17(16-4-3-13-20-16)19-11-9-18-10-12-19/h3-8,13,17-18H,2,9-12H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.451 g/mol  logS: -3.71143  SlogP: 1.98347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123836  Sterimol/B1: 3.43116  Sterimol/B2: 4.24582  Sterimol/B3: 5.40079
  Sterimol/B4: 6.69949  Sterimol/L: 14.9825 
 
 Surface and Volume Properties
  Accessible surface: 542.377  Positive charged surface: 377.557  Negative charged surface: 164.82  Volume: 303.125
  Hydrophobic surface: 479.239  Hydrophilic surface: 63.138
 
 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:


MMs03058258
PUBCHEM-ZINC03726067