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PUBCHEM-ZINC05131943

 MMsINC code: MMs03206877
Type: Neutral
Formula: C6H13NO4S
SMILES:   SCC(NCC(O)CO)C(O)=O
InChI:   InChI=1/C6H13NO4S/c8-2-4(9)1-7-5(3-12)6(10)11/h4-5,7-9,12H,1-3H2,(H,10,11)/t4-,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.239 g/mol  logS: 0.0633  SlogP: -1.6878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0681653  Sterimol/B1: 2.48196  Sterimol/B2: 3.26968  Sterimol/B3: 4.27007
  Sterimol/B4: 4.74081  Sterimol/L: 11.7692 
 
 Surface and Volume Properties
  Accessible surface: 389.684  Positive charged surface: 259.905  Negative charged surface: 129.778  Volume: 171.75
  Hydrophobic surface: 156.406  Hydrophilic surface: 233.278
 
 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


MMs03206878
PUBCHEM-ZINC05131943