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PUBCHEM-ZINC06485198

 MMsINC code: MMs03761342
Type: Neutral
Formula: C9H17NO6S
SMILES:   S(OC1CN2C(C1CO)C(O)C(O)C2)(=O)(=O)C
InChI:   InChI=1/C9H17NO6S/c1-17(14,15)16-7-3-10-2-6(12)9(13)8(10)5(7)4-11/h5-9,11-13H,2-4H2,1H3/t5-,6+,7+,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.302 g/mol  logS: 0.37945  SlogP: -2.6407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199014  Sterimol/B1: 3.36296  Sterimol/B2: 3.62534  Sterimol/B3: 4.15774
  Sterimol/B4: 5.71476  Sterimol/L: 11.7323 
 
 Surface and Volume Properties
  Accessible surface: 424.099  Positive charged surface: 298.519  Negative charged surface: 125.58  Volume: 219.75
  Hydrophobic surface: 222.385  Hydrophilic surface: 201.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.