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ASINEX-ZINC00523312

 MMsINC code: MMs00137950
Type: Tautomer
Formula: C13H12N2S
SMILES:   s1cccc1-c1nc2c(n1CC)cccc2
InChI:   InChI=1/C13H12N2S/c1-2-15-11-7-4-3-6-10(11)14-13(15)12-8-5-9-16-12/h3-9H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.319 g/mol  logS: -4.33401  SlogP: 4.0511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427859  Sterimol/B1: 2.0688  Sterimol/B2: 2.50797  Sterimol/B3: 3.82402
  Sterimol/B4: 7.13469  Sterimol/L: 13.3631 
 
 Surface and Volume Properties
  Accessible surface: 431.235  Positive charged surface: 236.037  Negative charged surface: 195.198  Volume: 220.875
  Hydrophobic surface: 389.06  Hydrophilic surface: 42.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00137949
ASINEX-ZINC00523312