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PUBCHEM-ZINC04521267

 MMsINC code: MMs03127734
Type: Neutral
Formula: C8H15NO4S
SMILES:   SCC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C8H15NO4S/c1-8(2,3)13-7(12)9-5(4-14)6(10)11/h5,14H,4H2,1-3H3,(H,9,12)(H,10,11)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.277 g/mol  logS: -1.80586  SlogP: 0.8941  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106364  Sterimol/B1: 2.11607  Sterimol/B2: 3.08338  Sterimol/B3: 4.77295
  Sterimol/B4: 5.61329  Sterimol/L: 12.6971 
 
 Surface and Volume Properties
  Accessible surface: 419.354  Positive charged surface: 276.578  Negative charged surface: 142.776  Volume: 200.125
  Hydrophobic surface: 207.053  Hydrophilic surface: 212.301
 
 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


MMs03127735
PUBCHEM-ZINC04521267