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NCID-ZINC01603897

 MMsINC code: MMs02256477
Type: Neutral
Formula: C7H15NO2S
SMILES:   S(=O)(=O)(N(CC)CC)CC=C
InChI:   InChI=1/C7H15NO2S/c1-4-7-11(9,10)8(5-2)6-3/h4H,1,5-7H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.268 g/mol  logS: -0.62523  SlogP: 0.844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130718  Sterimol/B1: 2.48603  Sterimol/B2: 2.67472  Sterimol/B3: 4.10103
  Sterimol/B4: 6.30769  Sterimol/L: 11.5739 
 
 Surface and Volume Properties
  Accessible surface: 377.98  Positive charged surface: 235.587  Negative charged surface: 142.393  Volume: 176.5
  Hydrophobic surface: 233.954  Hydrophilic surface: 144.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.