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ASINEX-ZINC00159027

 MMsINC code: MMs00083219
Type: Neutral
Formula: C9H10NS+
SMILES:   s1c2c(cc(cc2)C[NH3+])cc1
InChI:   InChI=1/C9H9NS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H,6,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.252 g/mol  logS: -2.52584  SlogP: 1.9096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058426  Sterimol/B1: 2.43677  Sterimol/B2: 2.86162  Sterimol/B3: 2.9545
  Sterimol/B4: 5.26106  Sterimol/L: 11.5922 
 
 Surface and Volume Properties
  Accessible surface: 353.896  Positive charged surface: 213.403  Negative charged surface: 134.923  Volume: 163.125
  Hydrophobic surface: 275.584  Hydrophilic surface: 78.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00083220
ASINEX-ZINC00159027