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PUBCHEM-ZINC03702980

 MMsINC code: MMs03049751
Type: Ionized
Formula: C17H22NO2S+
SMILES:   s1c(ccc1CC)C1[NH2+]CCc2c1ccc(OC)c2OC
InChI:   InChI=1/C17H21NO2S/c1-4-11-5-8-15(21-11)16-12-6-7-14(19-2)17(20-3)13(12)9-10-18-16/h5-8,16,18H,4,9-10H2,1-3H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.434 g/mol  logS: -3.47535  SlogP: 2.63204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162475  Sterimol/B1: 2.70612  Sterimol/B2: 4.37214  Sterimol/B3: 6.01081
  Sterimol/B4: 6.39912  Sterimol/L: 14.8525 
 
 Surface and Volume Properties
  Accessible surface: 565.463  Positive charged surface: 445.312  Negative charged surface: 120.151  Volume: 304.75
  Hydrophobic surface: 497.775  Hydrophilic surface: 67.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03049750
PUBCHEM-ZINC03702980