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PUBCHEM-ZINC03730694

 MMsINC code: MMs03060937
Type: Ionized
Formula: C18H25N2S+
SMILES:   s1ccc(C)c1C([NH+]1CCNCC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H24N2S/c1-13-10-14(2)12-16(11-13)17(18-15(3)4-9-21-18)20-7-5-19-6-8-20/h4,9-12,17,19H,5-8H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.478 g/mol  logS: -3.8306  SlogP: 2.34636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356217  Sterimol/B1: 3.03665  Sterimol/B2: 3.28885  Sterimol/B3: 6.09504
  Sterimol/B4: 8.95016  Sterimol/L: 12.8445 
 
 Surface and Volume Properties
  Accessible surface: 553.312  Positive charged surface: 383.464  Negative charged surface: 169.848  Volume: 321.625
  Hydrophobic surface: 514.411  Hydrophilic surface: 38.901
 
 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:


MMs03060936
PUBCHEM-ZINC03730694