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CHEMBLOCK-ZINC02503716

 MMsINC code: MMs00532491
Type: Neutral
Formula: C11H15NO6S2
SMILES:   S(=O)(=O)(NC(CCS(=O)(=O)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C11H15NO6S2/c1-19(15,16)8-7-10(11(13)14)12-20(17,18)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=19.1784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.374 g/mol  logS: -1.53164  SlogP: -0.1472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268166  Sterimol/B1: 2.45374  Sterimol/B2: 4.14978  Sterimol/B3: 4.46271
  Sterimol/B4: 9.12879  Sterimol/L: 10.7079 
 
 Surface and Volume Properties
  Accessible surface: 494.967  Positive charged surface: 242.964  Negative charged surface: 252.003  Volume: 259.375
  Hydrophobic surface: 268.129  Hydrophilic surface: 226.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00532492
CHEMBLOCK-ZINC02503716