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CHEMDIV-ZINC00211513

 MMsINC code: MMs00840463
Type: Neutral
Formula: C16H10N4O2S
SMILES:   s1c2c(nc1NC(=O)C1=NNC(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C16H10N4O2S/c21-14-10-6-2-1-5-9(10)13(19-20-14)15(22)18-16-17-11-7-3-4-8-12(11)23-16/h1-8H,(H,20,21)(H,17,18,22)

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Potential Energy
Epot(MMFF94)=91.6624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.348 g/mol  logS: -5.47473  SlogP: 2.3825  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.14386e-07  Sterimol/B1: 2.17577  Sterimol/B2: 2.19423  Sterimol/B3: 2.56025
  Sterimol/B4: 7.20035  Sterimol/L: 16.8916 
 
 Surface and Volume Properties
  Accessible surface: 519.613  Positive charged surface: 273.003  Negative charged surface: 246.61  Volume: 276.625
  Hydrophobic surface: 350.283  Hydrophilic surface: 169.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.