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PUBCHEM-ZINC05617745

 MMsINC code: MMs03325739
Type: Neutral
Formula: C17H14N2O4S
SMILES:   S(=O)(=O)(N\N=C\C1=COc2c(cccc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H14N2O4S/c1-12-6-8-14(9-7-12)24(21,22)19-18-10-13-11-23-16-5-3-2-4-15(16)17(13)20/h2-11,19H,1H3/b18-10+

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Potential Energy
Epot(MMFF94)=97.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -5.1195  SlogP: 2.41832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0774056  Sterimol/B1: 2.19352  Sterimol/B2: 2.53354  Sterimol/B3: 5.36408
  Sterimol/B4: 8.05653  Sterimol/L: 14.9263 
 
 Surface and Volume Properties
  Accessible surface: 573.21  Positive charged surface: 302.559  Negative charged surface: 270.651  Volume: 301.375
  Hydrophobic surface: 444.787  Hydrophilic surface: 128.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.