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KEYORGANICS-ZINC04108301

 MMsINC code: MMs02123984
Type: Neutral
Formula: C15H18N6O3S
SMILES:   S(=O)(=O)(N(CC)CC)NC(=O)Nc1n(ncc1C#N)-c1ccccc1
InChI:   InChI=1/C15H18N6O3S/c1-3-20(4-2)25(23,24)19-15(22)18-14-12(10-16)11-17-21(14)13-8-6-5-7-9-13/h5-9,11H,3-4H2,1-2H3,(H2,18,19,22)

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Potential Energy
Epot(MMFF94)=27.8067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.414 g/mol  logS: -2.89467  SlogP: 1.45208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119195  Sterimol/B1: 2.43885  Sterimol/B2: 2.50034  Sterimol/B3: 5.40823
  Sterimol/B4: 8.38701  Sterimol/L: 14.5798 
 
 Surface and Volume Properties
  Accessible surface: 581.376  Positive charged surface: 336.836  Negative charged surface: 244.54  Volume: 321.25
  Hydrophobic surface: 383.929  Hydrophilic surface: 197.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.