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NCID-ZINC01751556

 MMsINC code: MMs02362307
Type: Neutral
Formula: C8H17NO2S
SMILES:   S(C(CC)(CC)C(O)=O)CCN
InChI:   InChI=1/C8H17NO2S/c1-3-8(4-2,7(10)11)12-6-5-9/h3-6,9H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.295 g/mol  logS: -1.32758  SlogP: 1.3217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154594  Sterimol/B1: 2.3654  Sterimol/B2: 3.05231  Sterimol/B3: 3.83531
  Sterimol/B4: 7.36987  Sterimol/L: 12.0033 
 
 Surface and Volume Properties
  Accessible surface: 393.154  Positive charged surface: 273.815  Negative charged surface: 119.339  Volume: 190.25
  Hydrophobic surface: 199.493  Hydrophilic surface: 193.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.