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IBS-ZINC05488911

 MMsINC code: MMs01953401
Type: Neutral
Formula: C17H14N2O5S
SMILES:   S(=O)(=O)(\C(=C\Nc1cc2OCOc2cc1)\C#N)c1ccc(OC)cc1
InChI:   InChI=1/C17H14N2O5S/c1-22-13-3-5-14(6-4-13)25(20,21)15(9-18)10-19-12-2-7-16-17(8-12)24-11-23-16/h2-8,10,19H,11H2,1H3/b15-10-

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Potential Energy
Epot(MMFF94)=94.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.374 g/mol  logS: -3.83734  SlogP: 2.67468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523741  Sterimol/B1: 2.41656  Sterimol/B2: 2.51515  Sterimol/B3: 4.97482
  Sterimol/B4: 8.12629  Sterimol/L: 16.9721 
 
 Surface and Volume Properties
  Accessible surface: 579.854  Positive charged surface: 319.649  Negative charged surface: 260.205  Volume: 309.875
  Hydrophobic surface: 391.393  Hydrophilic surface: 188.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.