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ASINEX-ZINC05051156

 MMsINC code: MMs00440539
Type: Neutral
Formula: C13H16NS+
SMILES:   s1ccc(C)c1C[NH2+]Cc1ccccc1
InChI:   InChI=1/C13H15NS/c1-11-7-8-15-13(11)10-14-9-12-5-3-2-4-6-12/h2-8,14H,9-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.344 g/mol  logS: -2.83603  SlogP: 2.85292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113451  Sterimol/B1: 1.969  Sterimol/B2: 3.09908  Sterimol/B3: 3.77207
  Sterimol/B4: 6.16789  Sterimol/L: 13.616 
 
 Surface and Volume Properties
  Accessible surface: 465.543  Positive charged surface: 268.22  Negative charged surface: 197.322  Volume: 231.125
  Hydrophobic surface: 438.723  Hydrophilic surface: 26.82
 
 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


MMs00440540
ASINEX-ZINC05051156