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CHEMBRIDGE-ZINC00302586

 MMsINC code: MMs00604274
Type: Neutral
Formula: C12H16NOS+
SMILES:   s1c2cc(C)c(cc2[n+](CCO)c1C)C
InChI:   InChI=1/C12H16NOS/c1-8-6-11-12(7-9(8)2)15-10(3)13(11)4-5-14/h6-7,14H,4-5H2,1-3H3/q+1

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Potential Energy
Epot(MMFF94)=55.1972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -2.6772  SlogP: 2.37276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572152  Sterimol/B1: 2.5253  Sterimol/B2: 2.61509  Sterimol/B3: 3.10354
  Sterimol/B4: 6.76621  Sterimol/L: 11.5934 
 
 Surface and Volume Properties
  Accessible surface: 435.721  Positive charged surface: 270.489  Negative charged surface: 165.232  Volume: 221.625
  Hydrophobic surface: 369.918  Hydrophilic surface: 65.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00604275
CHEMBRIDGE-ZINC00302586