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PUBCHEM-ZINC06761360

 MMsINC code: MMs03854673
Type: Neutral
Formula: C9H17NO5S
SMILES:   S(CC(NC(=O)C)C(O)=O)CCC(O)CO
InChI:   InChI=1/C9H17NO5S/c1-6(12)10-8(9(14)15)5-16-3-2-7(13)4-11/h7-8,11,13H,2-5H2,1H3,(H,10,12)(H,14,15)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.303 g/mol  logS: -0.55488  SlogP: -0.9478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399226  Sterimol/B1: 2.13557  Sterimol/B2: 2.78054  Sterimol/B3: 3.28538
  Sterimol/B4: 7.67194  Sterimol/L: 14.9511 
 
 Surface and Volume Properties
  Accessible surface: 491.798  Positive charged surface: 330.874  Negative charged surface: 160.924  Volume: 227.25
  Hydrophobic surface: 242.281  Hydrophilic surface: 249.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03854674
PUBCHEM-ZINC06761360