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NCID-ZINC01618656

 MMsINC code: MMs02267376
Type: Ionized
Formula: C9H15O8S-
SMILES:   S(=O)(=O)([O-])CC1OC(OCC=C)C(O)C(O)C1O
InChI:   InChI=1/C9H16O8S/c1-2-3-16-9-8(12)7(11)6(10)5(17-9)4-18(13,14)15/h2,5-12H,1,3-4H2,(H,13,14,15)/p-1/t5-,6+,7-,8+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.277 g/mol  logS: 0.11393  SlogP: -2.4582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225952  Sterimol/B1: 3.24207  Sterimol/B2: 3.42997  Sterimol/B3: 3.98805
  Sterimol/B4: 7.07633  Sterimol/L: 11.0603 
 
 Surface and Volume Properties
  Accessible surface: 427.875  Positive charged surface: 234.189  Negative charged surface: 193.686  Volume: 222.375
  Hydrophobic surface: 174.679  Hydrophilic surface: 253.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs02267375
NCID-ZINC01618656