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ENAMINE-ZINC04207298

 MMsINC code: MMs01534885
Type: Neutral
Formula: C7H15NO4S
SMILES:   S(=O)(=O)(NCCCCCC(O)=O)C
InChI:   InChI=1/C7H15NO4S/c1-13(11,12)8-6-4-2-3-5-7(9)10/h8H,2-6H2,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.4336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: 0.11793  SlogP: 0.1806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438253  Sterimol/B1: 2.29402  Sterimol/B2: 2.55362  Sterimol/B3: 4.10311
  Sterimol/B4: 4.41346  Sterimol/L: 15.1632 
 
 Surface and Volume Properties
  Accessible surface: 426.63  Positive charged surface: 271.385  Negative charged surface: 155.246  Volume: 187.5
  Hydrophobic surface: 233.332  Hydrophilic surface: 193.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01534886
ENAMINE-ZINC04207298