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PUBCHEM-ZINC05828917

 MMsINC code: MMs03404267
Type: Neutral
Formula: C6H11NO4S
SMILES:   SCCN(CC(O)=O)CC(O)=O
InChI:   InChI=1/C6H11NO4S/c8-5(9)3-7(1-2-12)4-6(10)11/h12H,1-4H2,(H,8,9)(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.223 g/mol  logS: -0.46857  SlogP: -0.6126  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146164  Sterimol/B1: 2.55146  Sterimol/B2: 3.50046  Sterimol/B3: 4.88397
  Sterimol/B4: 5.31619  Sterimol/L: 10.6513 
 
 Surface and Volume Properties
  Accessible surface: 380.403  Positive charged surface: 233.622  Negative charged surface: 146.781  Volume: 163.875
  Hydrophobic surface: 139.549  Hydrophilic surface: 240.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03404268
PUBCHEM-ZINC05828917