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NANOSIN-ZINC02023759

 MMsINC code: MMs02201354
Type: Neutral
Formula: C8H10O6S2
SMILES:   S(Oc1ccc(OS(=O)(=O)C)cc1)(=O)(=O)C
InChI:   InChI=1/C8H10O6S2/c1-15(9,10)13-7-3-5-8(6-4-7)14-16(2,11)12/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.294 g/mol  logS: -1.93182  SlogP: 0.3634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597186  Sterimol/B1: 2.17957  Sterimol/B2: 2.51113  Sterimol/B3: 3.40841
  Sterimol/B4: 5.31839  Sterimol/L: 13.1763 
 
 Surface and Volume Properties
  Accessible surface: 417.01  Positive charged surface: 180.169  Negative charged surface: 236.841  Volume: 198
  Hydrophobic surface: 252  Hydrophilic surface: 165.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.