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NCID-ZINC05217406

 MMsINC code: MMs02449807
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.15608 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: 0.10501  Sterimol/B1: 2.94139  Sterimol/B2: 3.35606  Sterimol/B3: 3.6926
  Sterimol/B4: 4.75778  Sterimol/L: 11.9227 
 
 Surface and Volume Properties
  Accessible surface: 385.198  Positive charged surface: 272.663  Negative charged surface: 112.535  Volume: 185.625
  Hydrophobic surface: 289.923  Hydrophilic surface: 95.275
 
 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.