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PUBCHEM-ZINC06830360

 MMsINC code: MMs03870884
Type: Neutral
Formula: C17H16N4O3S2
SMILES:   s1cc(nc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1)-c1ccncc1
InChI:   InChI=1/C17H16N4O3S2/c1-21(2)26(23,24)14-5-3-4-13(10-14)16(22)20-17-19-15(11-25-17)12-6-8-18-9-7-12/h3-11H,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=59.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.472 g/mol  logS: -3.87684  SlogP: 2.7077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238663  Sterimol/B1: 2.23876  Sterimol/B2: 2.8401  Sterimol/B3: 4.50799
  Sterimol/B4: 7.23659  Sterimol/L: 19.7918 
 
 Surface and Volume Properties
  Accessible surface: 618.854  Positive charged surface: 379.233  Negative charged surface: 239.621  Volume: 337.75
  Hydrophobic surface: 487.521  Hydrophilic surface: 131.333
 
 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.