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PUBCHEM-ZINC03702942

 MMsINC code: MMs03049727
Type: Ionized
Formula: C16H18NO2S+
SMILES:   s1c(ccc1C)C1[NH2+]CCc2c1cc1OCCOc1c2
InChI:   InChI=1/C16H17NO2S/c1-10-2-3-15(20-10)16-12-9-14-13(18-6-7-19-14)8-11(12)4-5-17-16/h2-3,8-9,16-17H,4-7H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -3.42242  SlogP: 2.13209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124347  Sterimol/B1: 2.14222  Sterimol/B2: 2.66529  Sterimol/B3: 5.48022
  Sterimol/B4: 8.17968  Sterimol/L: 13.806 
 
 Surface and Volume Properties
  Accessible surface: 510.144  Positive charged surface: 367.086  Negative charged surface: 143.057  Volume: 274.75
  Hydrophobic surface: 452.891  Hydrophilic surface: 57.253
 
 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:


MMs03049726
PUBCHEM-ZINC03702942