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PUBCHEM-ZINC02002699

 MMsINC code: MMs02844501
Type: Neutral
Formula: C6H11NO4S
SMILES:   S(CCC(N)C(O)=O)CC(O)=O
InChI:   InChI=1/C6H11NO4S/c7-4(6(10)11)1-2-12-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.223 g/mol  logS: -0.46723  SlogP: -0.3938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509493  Sterimol/B1: 2.57156  Sterimol/B2: 2.83602  Sterimol/B3: 3.17417
  Sterimol/B4: 4.13963  Sterimol/L: 13.7033 
 
 Surface and Volume Properties
  Accessible surface: 388.171  Positive charged surface: 240.917  Negative charged surface: 147.253  Volume: 165.25
  Hydrophobic surface: 113.167  Hydrophilic surface: 275.004
 
 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


MMs02844502
PUBCHEM-ZINC02002699