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ASINEX-ZINC04997089

 MMsINC code: MMs00427057
Type: Neutral
Formula: C11H10N2O2S
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)NC1=N
InChI:   InChI=1/C11H10N2O2S/c1-15-8-4-2-7(3-5-8)6-9-10(14)13-11(12)16-9/h2-6H,1H3,(H2,12,13,14)/b9-6-

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Potential Energy
Epot(MMFF94)=50.6118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.279 g/mol  logS: -3.3418  SlogP: 1.83387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160845  Sterimol/B1: 2.49788  Sterimol/B2: 2.77779  Sterimol/B3: 3.74994
  Sterimol/B4: 4.56585  Sterimol/L: 14.2415 
 
 Surface and Volume Properties
  Accessible surface: 429.469  Positive charged surface: 255.137  Negative charged surface: 174.332  Volume: 208.875
  Hydrophobic surface: 243.242  Hydrophilic surface: 186.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.