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IFLAB-ZINC01805625

 MMsINC code: MMs01987068
Type: Neutral
Formula: C17H12N2O4S
SMILES:   S(Oc1c2c(ccc1)cccc2)(=O)(=O)c1cc2NC(=O)Nc2cc1
InChI:   InChI=1/C17H12N2O4S/c20-17-18-14-9-8-12(10-15(14)19-17)24(21,22)23-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,(H2,18,19,20)

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Potential Energy
Epot(MMFF94)=82.3287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.359 g/mol  logS: -5.58176  SlogP: 3.5649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695618  Sterimol/B1: 2.54892  Sterimol/B2: 4.16639  Sterimol/B3: 4.27601
  Sterimol/B4: 5.75054  Sterimol/L: 14.8363 
 
 Surface and Volume Properties
  Accessible surface: 517.973  Positive charged surface: 259.956  Negative charged surface: 250.253  Volume: 284.625
  Hydrophobic surface: 336.549  Hydrophilic surface: 181.424
 
 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.