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MAYBRIDGE-ZINC00131122

 MMsINC code: MMs02137319
Type: Neutral
Formula: C19H14N4OS
SMILES:   s1c2c(nc1C(=O)Nc1cc(ccc1)-c1nc(ncc1)C)cccc2
InChI:   InChI=1/C19H14N4OS/c1-12-20-10-9-15(21-12)13-5-4-6-14(11-13)22-18(24)19-23-16-7-2-3-8-17(16)25-19/h2-11H,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=89.1636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.414 g/mol  logS: -5.16213  SlogP: 4.31402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155184  Sterimol/B1: 2.11021  Sterimol/B2: 2.40983  Sterimol/B3: 3.37701
  Sterimol/B4: 9.66535  Sterimol/L: 18.4277 
 
 Surface and Volume Properties
  Accessible surface: 604.728  Positive charged surface: 331.838  Negative charged surface: 267.072  Volume: 320.625
  Hydrophobic surface: 495.603  Hydrophilic surface: 109.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.