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ASINEX-ZINC00275120

 MMsINC code: MMs00105738
Type: Neutral
Formula: C14H12N2OS
SMILES:   S1C(NN=C1c1ccccc1)c1ccccc1O
InChI:   InChI=1/C14H12N2OS/c17-12-9-5-4-8-11(12)14-16-15-13(18-14)10-6-2-1-3-7-10/h1-9,14,16-17H/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=83.0085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.329 g/mol  logS: -3.96521  SlogP: 3.1845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09369  Sterimol/B1: 2.85254  Sterimol/B2: 3.70552  Sterimol/B3: 4.05381
  Sterimol/B4: 4.39719  Sterimol/L: 14.6699 
 
 Surface and Volume Properties
  Accessible surface: 471.885  Positive charged surface: 253.391  Negative charged surface: 218.494  Volume: 240.625
  Hydrophobic surface: 353.072  Hydrophilic surface: 118.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.