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IFLAB-ZINC05184546

 MMsINC code: MMs02079177
Type: Neutral
Formula: C16H13N3O3S2
SMILES:   s1ccnc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C16H13N3O3S2/c20-15(18-16-17-10-11-23-16)13-8-4-5-9-14(13)19-24(21,22)12-6-2-1-3-7-12/h1-11,19H,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=66.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.43 g/mol  logS: -4.48808  SlogP: 3.1962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174465  Sterimol/B1: 2.42998  Sterimol/B2: 3.19916  Sterimol/B3: 6.63172
  Sterimol/B4: 8.04288  Sterimol/L: 14.2462 
 
 Surface and Volume Properties
  Accessible surface: 557.202  Positive charged surface: 281.618  Negative charged surface: 275.583  Volume: 302.625
  Hydrophobic surface: 426.478  Hydrophilic surface: 130.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.