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PUBCHEM-ZINC00264524

 MMsINC code: MMs02647895
Type: Neutral
Formula: C14H18NOS+
SMILES:   s1c2c3CCCCc3ccc2[n+](CCO)c1C
InChI:   InChI=1/C14H18NOS/c1-10-15(8-9-16)13-7-6-11-4-2-3-5-12(11)14(13)17-10/h6-7,16H,2-5,8-9H2,1H3/q+1

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Potential Energy
Epot(MMFF94)=51.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -3.29215  SlogP: 2.63466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547027  Sterimol/B1: 2.34211  Sterimol/B2: 2.56245  Sterimol/B3: 3.27447
  Sterimol/B4: 6.68239  Sterimol/L: 13.4249 
 
 Surface and Volume Properties
  Accessible surface: 454.751  Positive charged surface: 318.466  Negative charged surface: 136.284  Volume: 244.875
  Hydrophobic surface: 387.81  Hydrophilic surface: 66.941
 
 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


MMs02647896
PUBCHEM-ZINC00264524