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ASINEX-ZINC04226975

 MMsINC code: MMs00319294
Type: Neutral
Formula: C11H13N2S+
SMILES:   s1cc(nc1CC[NH3+])-c1ccccc1
InChI:   InChI=1/C11H12N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.305 g/mol  logS: -2.18351  SlogP: 1.59447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236298  Sterimol/B1: 2.51956  Sterimol/B2: 2.61105  Sterimol/B3: 3.18232
  Sterimol/B4: 6.21711  Sterimol/L: 13.2949 
 
 Surface and Volume Properties
  Accessible surface: 430.306  Positive charged surface: 278.504  Negative charged surface: 151.802  Volume: 206.625
  Hydrophobic surface: 347.243  Hydrophilic surface: 83.063
 
 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


MMs00319295
ASINEX-ZINC04226975