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PUBCHEM-ZINC05167343

 MMsINC code: MMs03219574
Type: Neutral
Formula: C8H13NO4S
SMILES:   S(CC(NC(=O)C)C(O)=O)CCC=O
InChI:   InChI=1/C8H13NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h3,7H,2,4-5H2,1H3,(H,9,11)(H,12,13)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.261 g/mol  logS: -0.67266  SlogP: -0.1021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0585402  Sterimol/B1: 2.12503  Sterimol/B2: 2.55384  Sterimol/B3: 3.33663
  Sterimol/B4: 7.62875  Sterimol/L: 13.4476 
 
 Surface and Volume Properties
  Accessible surface: 441.584  Positive charged surface: 275.334  Negative charged surface: 166.251  Volume: 197.875
  Hydrophobic surface: 221.605  Hydrophilic surface: 219.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03219575
PUBCHEM-ZINC05167343