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ASINEX-ZINC04719560

 MMsINC code: MMs00365409
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S1\C(\NC(=O)C1Cc1cc(ccc1)C)=N/N=C\c1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O2S/c1-13-4-3-5-15(10-13)11-17-18(23)21-19(25-17)22-20-12-14-6-8-16(24-2)9-7-14/h3-10,12,17H,11H2,1-2H3,(H,21,22,23)/b20-12-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.80268  SlogP: 3.16779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240513  Sterimol/B1: 2.26067  Sterimol/B2: 2.46288  Sterimol/B3: 3.70921
  Sterimol/B4: 9.49605  Sterimol/L: 17.4973 
 
 Surface and Volume Properties
  Accessible surface: 625.001  Positive charged surface: 393.644  Negative charged surface: 231.358  Volume: 336.25
  Hydrophobic surface: 474.09  Hydrophilic surface: 150.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.