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NCID-ZINC01572179

 MMsINC code: MMs02232021
Type: Ionized
Formula: C9H14O8S2-2
SMILES:   S(=O)(=O)(CCCCCS(=O)(=O)CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C9H16O8S2/c10-8(11)6-18(14,15)4-2-1-3-5-19(16,17)7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/p-2

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Potential Energy
Epot(MMFF94)=-17.5238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.335 g/mol  logS: -0.93077  SlogP: -3.5139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378681  Sterimol/B1: 2.4066  Sterimol/B2: 3.07715  Sterimol/B3: 3.08278
  Sterimol/B4: 3.49229  Sterimol/L: 17.8815 
 
 Surface and Volume Properties
  Accessible surface: 514.629  Positive charged surface: 230.424  Negative charged surface: 284.204  Volume: 240.125
  Hydrophobic surface: 216.872  Hydrophilic surface: 297.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 4  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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Parent related molecule:


MMs02232020
NCID-ZINC01572179