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ASINEX-ZINC03683961

 MMsINC code: MMs00289963
Type: Ionized
Formula: C14H22NO2S+
SMILES:   S(CCCC[NH+]1CCOCC1)c1ccc(O)cc1
InChI:   InChI=1/C14H21NO2S/c16-13-3-5-14(6-4-13)18-12-2-1-7-15-8-10-17-11-9-15/h3-6,16H,1-2,7-12H2/p+1

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Potential Energy
Epot(MMFF94)=54.5277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.401 g/mol  logS: -2.61285  SlogP: 1.1796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453499  Sterimol/B1: 2.3643  Sterimol/B2: 3.11135  Sterimol/B3: 4.44864
  Sterimol/B4: 5.01024  Sterimol/L: 17.6481 
 
 Surface and Volume Properties
  Accessible surface: 537.937  Positive charged surface: 401.073  Negative charged surface: 136.865  Volume: 274.375
  Hydrophobic surface: 417.289  Hydrophilic surface: 120.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00289962
ASINEX-ZINC03683961