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ENAMINE-ZINC06550228

 MMsINC code: MMs01671002
Type: Neutral
Formula: C8H17NO4S
SMILES:   S(=O)(=O)(NCCCCCC(OC)=O)C
InChI:   InChI=1/C8H17NO4S/c1-13-8(10)6-4-3-5-7-9-14(2,11)12/h9H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.43748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.293 g/mol  logS: -0.2944  SlogP: 0.269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.03363  Sterimol/B1: 2.92008  Sterimol/B2: 3.17988  Sterimol/B3: 3.54069
  Sterimol/B4: 3.7473  Sterimol/L: 16.6121 
 
 Surface and Volume Properties
  Accessible surface: 464.258  Positive charged surface: 325.757  Negative charged surface: 138.501  Volume: 205.125
  Hydrophobic surface: 325.425  Hydrophilic surface: 138.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.