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PUBCHEM-ZINC03725528

 MMsINC code: MMs03057861
Type: Ionized
Formula: C17H23N2OS+
SMILES:   s1cccc1C([NH+]1CCNCC1)c1ccc(OCC)cc1
InChI:   InChI=1/C17H22N2OS/c1-2-20-15-7-5-14(6-8-15)17(16-4-3-13-21-16)19-11-9-18-10-12-19/h3-8,13,17-18H,2,9-12H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0119 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: 0.110665  Sterimol/B1: 3.59274  Sterimol/B2: 4.3716  Sterimol/B3: 5.04804
  Sterimol/B4: 7.14419  Sterimol/L: 15.6294 
 
 Surface and Volume Properties
  Accessible surface: 566.158  Positive charged surface: 403.419  Negative charged surface: 162.739  Volume: 310.75
  Hydrophobic surface: 495.659  Hydrophilic surface: 70.499
 
 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:


MMs03057860
PUBCHEM-ZINC03725528