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PUBCHEM-ZINC05591622

 MMsINC code: MMs03316155
Type: Neutral
Formula: C18H20N4O2S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(\N=C/2\N=C(N)c3c\2cccc3)ccc1
InChI:   InChI=1/C18H20N4O2S/c1-3-22(4-2)25(23,24)14-9-7-8-13(12-14)20-18-16-11-6-5-10-15(16)17(19)21-18/h5-12H,3-4H2,1-2H3,(H2,19,20,21)

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Potential Energy
Epot(MMFF94)=59.8254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -4.72809  SlogP: 2.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596546  Sterimol/B1: 2.54868  Sterimol/B2: 3.67735  Sterimol/B3: 4.50461
  Sterimol/B4: 7.19187  Sterimol/L: 16.5703 
 
 Surface and Volume Properties
  Accessible surface: 584.588  Positive charged surface: 350.824  Negative charged surface: 233.764  Volume: 328.5
  Hydrophobic surface: 373.327  Hydrophilic surface: 211.261
 
 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.