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PUBCHEM-ZINC02540735

 MMsINC code: MMs02896522
Type: Neutral
Formula: C9H17NO4S
SMILES:   S(C(CCO)C)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C9H17NO4S/c1-6(3-4-11)15-5-8(9(13)14)10-7(2)12/h6,8,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.304 g/mol  logS: -1.08463  SlogP: 0.0798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166436  Sterimol/B1: 2.06687  Sterimol/B2: 3.99573  Sterimol/B3: 5.35369
  Sterimol/B4: 5.75163  Sterimol/L: 12.6819 
 
 Surface and Volume Properties
  Accessible surface: 465.855  Positive charged surface: 310.336  Negative charged surface: 155.519  Volume: 218.125
  Hydrophobic surface: 247.077  Hydrophilic surface: 218.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02896523
PUBCHEM-ZINC02540735