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NCID-ZINC01732379

 MMsINC code: MMs02355146
Type: Neutral
Formula: C8H17NO2S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)CC
InChI:   InChI=1/C8H17NO2S/c1-3-12(10,11)9-6-4-5-8(2)7-9/h8H,3-7H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.119254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.295 g/mol  logS: -0.75771  SlogP: 1.068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183178  Sterimol/B1: 2.48683  Sterimol/B2: 3.56673  Sterimol/B3: 4.2405
  Sterimol/B4: 4.82869  Sterimol/L: 10.8119 
 
 Surface and Volume Properties
  Accessible surface: 379.829  Positive charged surface: 264.059  Negative charged surface: 115.77  Volume: 186.625
  Hydrophobic surface: 279.804  Hydrophilic surface: 100.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.