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NIH-ZINC04195892

 MMsINC code: MMs02533359
Type: Neutral
Formula: C11H15NO5S2
SMILES:   S(=O)(=O)(NC(CCS(=O)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C11H15NO5S2/c1-18(15)8-7-10(11(13)14)12-19(16,17)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)/t10-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=21.4829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.375 g/mol  logS: -1.68112  SlogP: 0.1867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268943  Sterimol/B1: 2.57034  Sterimol/B2: 4.24034  Sterimol/B3: 4.38306
  Sterimol/B4: 9.27438  Sterimol/L: 11.8305 
 
 Surface and Volume Properties
  Accessible surface: 484.523  Positive charged surface: 261.085  Negative charged surface: 223.439  Volume: 255.375
  Hydrophobic surface: 293.003  Hydrophilic surface: 191.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02533360
NIH-ZINC04195892