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PUBCHEM-ZINC03703039

 MMsINC code: MMs03049817
Type: Ionized
Formula: C15H18NOS+
SMILES:   s1ccc(C)c1C1[NH2+]CCc2c1ccc(OC)c2
InChI:   InChI=1/C15H17NOS/c1-10-6-8-18-15(10)14-13-4-3-12(17-2)9-11(13)5-7-16-14/h3-4,6,8-9,14,16H,5,7H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.381 g/mol  logS: -3.07028  SlogP: 2.36949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148013  Sterimol/B1: 2.00365  Sterimol/B2: 2.76841  Sterimol/B3: 6.17579
  Sterimol/B4: 6.88724  Sterimol/L: 13.4293 
 
 Surface and Volume Properties
  Accessible surface: 487.069  Positive charged surface: 332.361  Negative charged surface: 154.708  Volume: 260.875
  Hydrophobic surface: 443.946  Hydrophilic surface: 43.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03049816
PUBCHEM-ZINC03703039