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PUBCHEM-ZINC04095529

 MMsINC code: MMs03089391
Type: Neutral
Formula: C6H13NO8S
SMILES:   S(O)(=O)(=O)NC1C(O)C(O)C(OC1O)CO
InChI:   InChI=1/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.235 g/mol  logS: 1.32957  SlogP: -4.387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110025  Sterimol/B1: 2.6887  Sterimol/B2: 3.46816  Sterimol/B3: 4.09501
  Sterimol/B4: 4.99344  Sterimol/L: 12.5788 
 
 Surface and Volume Properties
  Accessible surface: 414.817  Positive charged surface: 267.787  Negative charged surface: 147.029  Volume: 188.125
  Hydrophobic surface: 98.4436  Hydrophilic surface: 316.3734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03089392
PUBCHEM-ZINC04095529