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NCID-ZINC03954394

 MMsINC code: MMs02382295
Type: Neutral
Formula: C17H12N4O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(\N=C\2/c3c(NC/2=O)cccc3)cc1
InChI:   InChI=1/C17H12N4O3S2/c22-16-15(13-3-1-2-4-14(13)20-16)19-11-5-7-12(8-6-11)26(23,24)21-17-18-9-10-25-17/h1-10H,(H,18,21)(H,19,20,22)

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Potential Energy
Epot(MMFF94)=86.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.44 g/mol  logS: -5.09256  SlogP: 3.0168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885272  Sterimol/B1: 2.45188  Sterimol/B2: 5.10492  Sterimol/B3: 5.15792
  Sterimol/B4: 5.58926  Sterimol/L: 16.8089 
 
 Surface and Volume Properties
  Accessible surface: 582.234  Positive charged surface: 309.491  Negative charged surface: 272.743  Volume: 314.75
  Hydrophobic surface: 393.057  Hydrophilic surface: 189.177
 
 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.