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KEYORGANICS-ZINC01394993

 MMsINC code: MMs02102438
Type: Neutral
Formula: C19H16N4O3S
SMILES:   S(=O)(=O)(C=1C=Nc2n(ncc2-c2ccc(OC)cc2)C=1N)c1ccccc1
InChI:   InChI=1/C19H16N4O3S/c1-26-14-9-7-13(8-10-14)16-11-22-23-18(20)17(12-21-19(16)23)27(24,25)15-5-3-2-4-6-15/h2-12H,20H2,1H3

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Potential Energy
Epot(MMFF94)=127.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.428 g/mol  logS: -5.1279  SlogP: 2.8333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574192  Sterimol/B1: 2.9127  Sterimol/B2: 3.75891  Sterimol/B3: 4.76562
  Sterimol/B4: 7.54164  Sterimol/L: 16.98 
 
 Surface and Volume Properties
  Accessible surface: 612.532  Positive charged surface: 365.598  Negative charged surface: 246.934  Volume: 335.625
  Hydrophobic surface: 468.553  Hydrophilic surface: 143.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.