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PUBCHEM-ZINC03725618

 MMsINC code: MMs03057941
Type: Ionized
Formula: C18H25N2OS+
SMILES:   s1cc(cc1C([NH+]1CCNCC1)c1ccc(OCC)cc1)C
InChI:   InChI=1/C18H24N2OS/c1-3-21-16-6-4-15(5-7-16)18(17-12-14(2)13-22-17)20-10-8-19-9-11-20/h4-7,12-13,18-19H,3,8-11H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.477 g/mol  logS: -3.26035  SlogP: 2.12822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109143  Sterimol/B1: 3.76595  Sterimol/B2: 4.28309  Sterimol/B3: 6.34297
  Sterimol/B4: 6.77876  Sterimol/L: 15.3905 
 
 Surface and Volume Properties
  Accessible surface: 596.763  Positive charged surface: 432.807  Negative charged surface: 163.956  Volume: 329.5
  Hydrophobic surface: 526.813  Hydrophilic surface: 69.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03057940
PUBCHEM-ZINC03725618