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IBS-ZINC01801716

MMsINC code: MMs01775716

Type: Ionized
Formula: C7H15O5S3-
SMILES:   S(=O)(=O)(CCCCC)CCSS(=O)(=O)[O-]
InChI:   InChI=1/C7H16O5S3/c1-2-3-4-6-14(8,9)7-5-13-15(10,11)12/h2-7H2,1H3,(H,10,11,12)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-13.1034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.39 g/mol  logS: -2.457  SlogP: 0.7848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442301  Sterimol/B1: 2.93807  Sterimol/B2: 3.30443  Sterimol/B3: 3.41249
  Sterimol/B4: 4.89245  Sterimol/L: 16.205 
 
 Surface and Volume Properties
  Accessible surface: 471.63  Positive charged surface: 231.507  Negative charged surface: 240.124  Volume: 221.125
  Hydrophobic surface: 238.597  Hydrophilic surface: 233.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  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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MMs01775715
IBS-ZINC01801716