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PUBCHEM-ZINC02006722

 MMsINC code: MMs02846735
Type: Ionized
Formula: C13H18NOS+
SMILES:   s1cc(c2cc(OC)ccc12)CC[NH+](C)C
InChI:   InChI=1/C13H17NOS/c1-14(2)7-6-10-9-16-13-5-4-11(15-3)8-12(10)13/h4-5,8-9H,6-7H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.359 g/mol  logS: -2.84422  SlogP: 1.59687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066148  Sterimol/B1: 2.43162  Sterimol/B2: 3.15316  Sterimol/B3: 4.15126
  Sterimol/B4: 7.4791  Sterimol/L: 13.5503 
 
 Surface and Volume Properties
  Accessible surface: 470.301  Positive charged surface: 351.556  Negative charged surface: 114.379  Volume: 245
  Hydrophobic surface: 405.499  Hydrophilic surface: 64.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02846734
PUBCHEM-ZINC02006722