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ASINEX-ZINC00177167

 MMsINC code: MMs00085269
Type: Neutral
Formula: C11H15NO4S2
SMILES:   S(=O)(=O)(NC(C(O)=O)CSC)c1ccc(cc1)C
InChI:   InChI=1/C11H15NO4S2/c1-8-3-5-9(6-4-8)18(15,16)12-10(7-17-2)11(13)14/h3-6,10,12H,7H2,1-2H3,(H,13,14)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=26.8478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.376 g/mol  logS: -2.6845  SlogP: 1.08952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806937  Sterimol/B1: 3.25909  Sterimol/B2: 3.66718  Sterimol/B3: 3.75421
  Sterimol/B4: 5.75557  Sterimol/L: 15.4091 
 
 Surface and Volume Properties
  Accessible surface: 489.294  Positive charged surface: 267.581  Negative charged surface: 221.713  Volume: 248.75
  Hydrophobic surface: 315.033  Hydrophilic surface: 174.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00085270
ASINEX-ZINC00177167