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PUBCHEM-ZINC04059116

 MMsINC code: MMs03088816
Type: Neutral
Formula: C17H16N4O3S2
SMILES:   s1cc(nc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)-c1ncccc1
InChI:   InChI=1/C17H16N4O3S2/c1-21(2)26(23,24)13-8-6-12(7-9-13)16(22)20-17-19-15(11-25-17)14-5-3-4-10-18-14/h3-11H,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=66.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.472 g/mol  logS: -3.84564  SlogP: 2.7077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223292  Sterimol/B1: 2.51224  Sterimol/B2: 2.88537  Sterimol/B3: 4.52505
  Sterimol/B4: 6.92368  Sterimol/L: 20.0886 
 
 Surface and Volume Properties
  Accessible surface: 632.13  Positive charged surface: 379.544  Negative charged surface: 252.585  Volume: 337.625
  Hydrophobic surface: 500.481  Hydrophilic surface: 131.649
 
 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.