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IFLAB-ZINC04033215

 MMsINC code: MMs02008353
Type: Neutral
Formula: C18H14N4OS
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)-c1nc2n(C=CC=N2)c1C
InChI:   InChI=1/C18H14N4OS/c1-12-16(21-18-19-8-4-9-22(12)18)13-5-2-6-14(11-13)20-17(23)15-7-3-10-24-15/h2-11H,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=85.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -5.54833  SlogP: 4.35892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226097  Sterimol/B1: 2.33183  Sterimol/B2: 3.5106  Sterimol/B3: 4.09261
  Sterimol/B4: 7.4661  Sterimol/L: 17.5434 
 
 Surface and Volume Properties
  Accessible surface: 571.62  Positive charged surface: 298.92  Negative charged surface: 272.7  Volume: 306.125
  Hydrophobic surface: 452.79  Hydrophilic surface: 118.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.