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PUBCHEM-ZINC04749250

 MMsINC code: MMs03165808
Type: Neutral
Formula: C11H15NO5S2
SMILES:   S(=O)(=O)(NC(C(O)=O)CSC)c1ccc(OC)cc1
InChI:   InChI=1/C11H15NO5S2/c1-17-8-3-5-9(6-4-8)19(15,16)12-10(7-18-2)11(13)14/h3-6,10,12H,7H2,1-2H3,(H,13,14)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=36.9246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.375 g/mol  logS: -2.26096  SlogP: 0.7897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790495  Sterimol/B1: 2.96784  Sterimol/B2: 3.53297  Sterimol/B3: 3.81435
  Sterimol/B4: 6.3543  Sterimol/L: 15.9885 
 
 Surface and Volume Properties
  Accessible surface: 502.291  Positive charged surface: 302.462  Negative charged surface: 199.829  Volume: 257.5
  Hydrophobic surface: 318.834  Hydrophilic surface: 183.457
 
 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


MMs03165809
PUBCHEM-ZINC04749250