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NCID-ZINC05732110

 MMsINC code: MMs02491349
Type: Ionized
Formula: C20H25O9S2-
SMILES:   S(=O)(=O)(Cc1ccccc1)C(S(=O)(=O)Cc1ccccc1)C([O-])C(O)C(O)C(O)
CO
InChI:   InChI=1/C20H25O9S2/c21-11-16(22)17(23)18(24)19(25)20(30(26,27)12-14-7-3-1-4-8-14)31(28,29)13-15-9-5-2-6-10-15/h1-10,16-24H,11-13H2/q-1/t16-,17-,18+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=88.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.543 g/mol  logS: -2.28823  SlogP: -0.0506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696656  Sterimol/B1: 2.47303  Sterimol/B2: 3.57397  Sterimol/B3: 4.01902
  Sterimol/B4: 11.8256  Sterimol/L: 18.0686 
 
 Surface and Volume Properties
  Accessible surface: 696.477  Positive charged surface: 388.212  Negative charged surface: 308.264  Volume: 406.5
  Hydrophobic surface: 485.11  Hydrophilic surface: 211.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02491348
NCID-ZINC05732110