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PUBCHEM-ZINC06035955

 MMsINC code: MMs03505696
Type: Neutral
Formula: C8H13NO5S
SMILES:   S(C(C(O)=O)C)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C8H13NO5S/c1-4(7(11)12)15-3-6(8(13)14)9-5(2)10/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)(H,13,14)/t4-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.26 g/mol  logS: -1.08124  SlogP: -0.218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104778  Sterimol/B1: 1.969  Sterimol/B2: 4.51976  Sterimol/B3: 4.8132
  Sterimol/B4: 5.10335  Sterimol/L: 12.8352 
 
 Surface and Volume Properties
  Accessible surface: 442.433  Positive charged surface: 257.227  Negative charged surface: 185.205  Volume: 200.25
  Hydrophobic surface: 179.097  Hydrophilic surface: 263.336
 
 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


MMs03505697
PUBCHEM-ZINC06035955