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MAYBRIDGE-ZINC00057231

 MMsINC code: MMs02126689
Type: Neutral
Formula: C9H15NO4S
SMILES:   S1CC(N(C1)C(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C9H15NO4S/c1-9(2,3)14-8(13)10-5-15-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.288 g/mol  logS: -1.55763  SlogP: 1.381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130828  Sterimol/B1: 2.35689  Sterimol/B2: 3.89368  Sterimol/B3: 4.87941
  Sterimol/B4: 5.39623  Sterimol/L: 12.0275 
 
 Surface and Volume Properties
  Accessible surface: 430.001  Positive charged surface: 283.693  Negative charged surface: 146.308  Volume: 209
  Hydrophobic surface: 234.273  Hydrophilic surface: 195.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02126690
MAYBRIDGE-ZINC00057231