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ASINEX-ZINC04383806

 MMsINC code: MMs00328407
Type: Neutral
Formula: C8H14NS+
SMILES:   s1cccc1C([NH3+])CCC
InChI:   InChI=1/C8H13NS/c1-2-4-7(9)8-5-3-6-10-8/h3,5-7H,2,4,9H2,1H3/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.06778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -1.87628  SlogP: 1.9267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133833  Sterimol/B1: 2.49771  Sterimol/B2: 3.37816  Sterimol/B3: 3.77171
  Sterimol/B4: 4.94422  Sterimol/L: 11.8507 
 
 Surface and Volume Properties
  Accessible surface: 366.955  Positive charged surface: 240.797  Negative charged surface: 126.158  Volume: 166.75
  Hydrophobic surface: 288.043  Hydrophilic surface: 78.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00328408
ASINEX-ZINC04383806