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NCID-ZINC01572179

 MMsINC code: MMs02232020
Type: Neutral
Formula: C9H16O8S2
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)

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Potential Energy
Epot(MMFF94)=-14.7249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.351 g/mol  logS: -0.40987  SlogP: -0.8445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226127  Sterimol/B1: 2.29402  Sterimol/B2: 3.03583  Sterimol/B3: 3.03632
  Sterimol/B4: 3.57494  Sterimol/L: 19.8355 
 
 Surface and Volume Properties
  Accessible surface: 529.135  Positive charged surface: 302.863  Negative charged surface: 226.271  Volume: 249
  Hydrophobic surface: 221.331  Hydrophilic surface: 307.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02232021
NCID-ZINC01572179