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BACHEM-ZINC02554994

 MMsINC code: MMs00483584
Type: Neutral
Formula: C10H19NO4S
SMILES:   S(CC(NC(OC(C)(C)C)=O)C(O)=O)CC
InChI:   InChI=1/C10H19NO4S/c1-5-16-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.331 g/mol  logS: -2.13649  SlogP: 1.7174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716985  Sterimol/B1: 2.17768  Sterimol/B2: 3.25884  Sterimol/B3: 3.62914
  Sterimol/B4: 8.40748  Sterimol/L: 14.0384 
 
 Surface and Volume Properties
  Accessible surface: 498.395  Positive charged surface: 339.963  Negative charged surface: 158.432  Volume: 236.75
  Hydrophobic surface: 278.296  Hydrophilic surface: 220.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00483585
BACHEM-ZINC02554994