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PUBCHEM-ZINC05167331

 MMsINC code: MMs03219567
Type: Neutral
Formula: C8H13NO5S
SMILES:   S(CC(NC(=O)C)C(O)=O)CCC(O)=O
InChI:   InChI=1/C8H13NO5S/c1-5(10)9-6(8(13)14)4-15-3-2-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.26 g/mol  logS: -0.63595  SlogP: -0.2164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455957  Sterimol/B1: 2.14279  Sterimol/B2: 2.42843  Sterimol/B3: 3.34876
  Sterimol/B4: 7.64949  Sterimol/L: 13.9404 
 
 Surface and Volume Properties
  Accessible surface: 455.911  Positive charged surface: 278.692  Negative charged surface: 177.219  Volume: 203
  Hydrophobic surface: 199.024  Hydrophilic surface: 256.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03219568
PUBCHEM-ZINC05167331