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PUBCHEM-ZINC03726608

 MMsINC code: MMs03058659
Type: Ionized
Formula: C16H21N2OS+
SMILES:   s1cc(cc1)C([NH+]1CCNCC1)c1ccccc1OC
InChI:   InChI=1/C16H20N2OS/c1-19-15-5-3-2-4-14(15)16(13-6-11-20-12-13)18-9-7-17-8-10-18/h2-6,11-12,16-17H,7-10H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -2.61975  SlogP: 1.4297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331471  Sterimol/B1: 2.46454  Sterimol/B2: 4.2595  Sterimol/B3: 6.93033
  Sterimol/B4: 7.27326  Sterimol/L: 11.9364 
 
 Surface and Volume Properties
  Accessible surface: 525.689  Positive charged surface: 367.116  Negative charged surface: 158.573  Volume: 293.75
  Hydrophobic surface: 485.729  Hydrophilic surface: 39.96
 
 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:


MMs03058658
PUBCHEM-ZINC03726608