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PUBCHEM-ZINC03725422

 MMsINC code: MMs03057771
Type: Ionized
Formula: C17H23N2OS+
SMILES:   s1cccc1C([NH+]1CCNCC1)c1ccccc1OCC
InChI:   InChI=1/C17H22N2OS/c1-2-20-15-7-4-3-6-14(15)17(16-8-5-13-21-16)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)=65.7094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -3.09988  SlogP: 1.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.428995  Sterimol/B1: 2.16655  Sterimol/B2: 4.99866  Sterimol/B3: 6.32274
  Sterimol/B4: 8.19518  Sterimol/L: 12.2053 
 
 Surface and Volume Properties
  Accessible surface: 547.863  Positive charged surface: 380.554  Negative charged surface: 167.309  Volume: 309.875
  Hydrophobic surface: 485.235  Hydrophilic surface: 62.628
 
 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:


MMs03057770
PUBCHEM-ZINC03725422