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ASINEX-ZINC03899541

 MMsINC code: MMs00292800
Type: Tautomer
Formula: C12H13N3OS
SMILES:   S(CC(=O)Nc1ccccc1)c1nccn1C
InChI:   InChI=1/C12H13N3OS/c1-15-8-7-13-12(15)17-9-11(16)14-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=50.6139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -3.50268  SlogP: 2.5101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158191  Sterimol/B1: 2.12417  Sterimol/B2: 2.24285  Sterimol/B3: 3.02758
  Sterimol/B4: 6.02364  Sterimol/L: 16.222 
 
 Surface and Volume Properties
  Accessible surface: 483.848  Positive charged surface: 324.602  Negative charged surface: 159.246  Volume: 236.375
  Hydrophobic surface: 376.849  Hydrophilic surface: 106.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00292799
ASINEX-ZINC03899541