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FDA-ZINC03831557

 MMsINC code: MMs01727445
Type: Neutral
Formula: C12H21NO8S
SMILES:   S(OCC12OC(OC1C1OC(OC1CO2)(C)C)(C)C)(=O)(=O)N
InChI:   InChI=1/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.365 g/mol  logS: -2.67863  SlogP: -0.3954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230505  Sterimol/B1: 2.22953  Sterimol/B2: 4.6214  Sterimol/B3: 5.77385
  Sterimol/B4: 6.02469  Sterimol/L: 12.198 
 
 Surface and Volume Properties
  Accessible surface: 478.068  Positive charged surface: 310.973  Negative charged surface: 167.096  Volume: 270.375
  Hydrophobic surface: 246.941  Hydrophilic surface: 231.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.