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PUBCHEM-ZINC03105301

 MMsINC code: MMs02994498
Type: Neutral
Formula: C20H18N2O4S2
SMILES:   S(c1ccccc1C(OC)=O)c1nc(nc(c1)CS(=O)(=O)C)-c1ccccc1
InChI:   InChI=1/C20H18N2O4S2/c1-26-20(23)16-10-6-7-11-17(16)27-18-12-15(13-28(2,24)25)21-19(22-18)14-8-4-3-5-9-14/h3-12H,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=88.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.506 g/mol  logS: -6.7493  SlogP: 3.8924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902649  Sterimol/B1: 2.4964  Sterimol/B2: 4.03513  Sterimol/B3: 5.82705
  Sterimol/B4: 9.64665  Sterimol/L: 16.7644 
 
 Surface and Volume Properties
  Accessible surface: 672.042  Positive charged surface: 389.022  Negative charged surface: 277.362  Volume: 368.25
  Hydrophobic surface: 536.709  Hydrophilic surface: 135.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.