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PUBCHEM-ZINC05159569

 MMsINC code: MMs03215384
Type: Neutral
Formula: C8H11NO5S2
SMILES:   S(S(O)(=O)=O)Cc1c[nH+]c(C)c([O-])c1CO
InChI:   InChI=1/C8H11NO5S2/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=21.6003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.31 g/mol  logS: -1.18317  SlogP: 0.44832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130826  Sterimol/B1: 2.49606  Sterimol/B2: 3.51701  Sterimol/B3: 3.6754
  Sterimol/B4: 6.60696  Sterimol/L: 11.6718 
 
 Surface and Volume Properties
  Accessible surface: 419.227  Positive charged surface: 238.097  Negative charged surface: 181.13  Volume: 206.375
  Hydrophobic surface: 154.51  Hydrophilic surface: 264.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  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


MMs03215385
PUBCHEM-ZINC05159569