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ASINEX-ZINC00514006

 MMsINC code: MMs00137713
Type: Neutral
Formula: C12H11N2S+
SMILES:   s1cccc1-c1[nH+]c2cc(ccc2[nH]1)C
InChI:   InChI=1/C12H10N2S/c1-8-4-5-9-10(7-8)14-12(13-9)11-3-2-6-15-11/h2-7H,1H3,(H,13,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.3 g/mol  logS: -4.56232  SlogP: 3.01892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00512336  Sterimol/B1: 2.19243  Sterimol/B2: 2.5188  Sterimol/B3: 2.73737
  Sterimol/B4: 5.28362  Sterimol/L: 14.3782 
 
 Surface and Volume Properties
  Accessible surface: 424.219  Positive charged surface: 239.318  Negative charged surface: 184.901  Volume: 207
  Hydrophobic surface: 358.679  Hydrophilic surface: 65.54
 
 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


MMs00137714
ASINEX-ZINC00514006