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ASINEX-ZINC04587870

 MMsINC code: MMs00354062
Type: Neutral
Formula: C18H17N3OS
SMILES:   S(c1c(n[nH]c1C)C)c1ccccc1\N=C/c1ccccc1O
InChI:   InChI=1/C18H17N3OS/c1-12-18(13(2)21-20-12)23-17-10-6-4-8-15(17)19-11-14-7-3-5-9-16(14)22/h3-11,22H,1-2H3,(H,20,21)/b19-11-

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Potential Energy
Epot(MMFF94)=118.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -4.85575  SlogP: 4.63394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151748  Sterimol/B1: 2.00059  Sterimol/B2: 3.65197  Sterimol/B3: 5.32889
  Sterimol/B4: 7.03549  Sterimol/L: 14.8723 
 
 Surface and Volume Properties
  Accessible surface: 540.586  Positive charged surface: 332.674  Negative charged surface: 207.911  Volume: 307.875
  Hydrophobic surface: 407.717  Hydrophilic surface: 132.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.