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ASINEX-ZINC04969184

 MMsINC code: MMs00418206
Type: Neutral
Formula: C13H13N2S+
SMILES:   s1cccc1C[NH2+]Cc1ccccc1C#N
InChI:   InChI=1/C13H12N2S/c14-8-11-4-1-2-5-12(11)9-15-10-13-6-3-7-16-13/h1-7,15H,9-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.327 g/mol  logS: -3.02649  SlogP: 2.41618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103771  Sterimol/B1: 2.32301  Sterimol/B2: 2.72719  Sterimol/B3: 4.4781
  Sterimol/B4: 6.10054  Sterimol/L: 13.8701 
 
 Surface and Volume Properties
  Accessible surface: 459.152  Positive charged surface: 251.088  Negative charged surface: 208.064  Volume: 232.125
  Hydrophobic surface: 371.731  Hydrophilic surface: 87.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00418207
ASINEX-ZINC04969184