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ASINEX-ZINC00205770

 MMsINC code: MMs00092103
Type: Neutral
Formula: C10H13N2S+
SMILES:   S(Cn1c2c([nH+]c1C)cccc2)C
InChI:   InChI=1/C10H12N2S/c1-8-11-9-5-3-4-6-10(9)12(8)7-13-2/h3-6H,7H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.294 g/mol  logS: -2.36387  SlogP: 2.35072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044713  Sterimol/B1: 2.42055  Sterimol/B2: 2.531  Sterimol/B3: 3.3358
  Sterimol/B4: 7.28478  Sterimol/L: 12.1162 
 
 Surface and Volume Properties
  Accessible surface: 400.558  Positive charged surface: 248.671  Negative charged surface: 151.887  Volume: 196.25
  Hydrophobic surface: 316.569  Hydrophilic surface: 83.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00092104
ASINEX-ZINC00205770