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PUBCHEM-ZINC02047853

 MMsINC code: MMs02865592
Type: Neutral
Formula: C13H14N2O6S3
SMILES:   s1c2S(=O)(=O)N(CC(O)c2cc1S(=O)(=O)N)c1ccc(OC)cc1
InChI:   InChI=1/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=75.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.461 g/mol  logS: -3.59542  SlogP: 0.7419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796036  Sterimol/B1: 2.70821  Sterimol/B2: 2.93061  Sterimol/B3: 5.16485
  Sterimol/B4: 5.59923  Sterimol/L: 17.3683 
 
 Surface and Volume Properties
  Accessible surface: 558.152  Positive charged surface: 297.825  Negative charged surface: 260.327  Volume: 298
  Hydrophobic surface: 321.052  Hydrophilic surface: 237.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02865593
PUBCHEM-ZINC02047853