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ASINEX-ZINC00320213

 MMsINC code: MMs00118165
Type: Neutral
Formula: C14H18NO2S+
SMILES:   s1c2c([n+](CCO)c1\C=C(/OCC)\C)cccc2
InChI:   InChI=1/C14H18NO2S/c1-3-17-11(2)10-14-15(8-9-16)12-6-4-5-7-13(12)18-14/h4-7,10,16H,3,8-9H2,1-2H3/q+1/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -2.46925  SlogP: 2.8448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519238  Sterimol/B1: 2.38909  Sterimol/B2: 3.43523  Sterimol/B3: 4.89209
  Sterimol/B4: 5.49459  Sterimol/L: 14.7636 
 
 Surface and Volume Properties
  Accessible surface: 500.18  Positive charged surface: 324.448  Negative charged surface: 175.733  Volume: 257.5
  Hydrophobic surface: 397.941  Hydrophilic surface: 102.239
 
 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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Ions/Tautomers related molecules


MMs00118166
ASINEX-ZINC00320213