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PUBCHEM-ZINC06379483

 MMsINC code: MMs03692768
Type: Neutral
Formula: C8H17NO2S
SMILES:   S(CC(N)C(OC)=O)CCCC
InChI:   InChI=1/C8H17NO2S/c1-3-4-5-12-6-7(9)8(10)11-2/h7H,3-6,9H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.295 g/mol  logS: -1.72615  SlogP: 1.02  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367499  Sterimol/B1: 2.9299  Sterimol/B2: 2.98146  Sterimol/B3: 3.44578
  Sterimol/B4: 4.50239  Sterimol/L: 15.3907 
 
 Surface and Volume Properties
  Accessible surface: 442.552  Positive charged surface: 338.997  Negative charged surface: 103.554  Volume: 195.5
  Hydrophobic surface: 302.015  Hydrophilic surface: 140.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.