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NCID-ZINC05008955

 MMsINC code: MMs02427313
Type: Neutral
Formula: C7H15NO2S
SMILES:   SC(C(N)C(OCC)=O)(C)C
InChI:   InChI=1/C7H15NO2S/c1-4-10-6(9)5(8)7(2,3)11/h5,11H,4,8H2,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.268 g/mol  logS: -1.66016  SlogP: 0.5852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158226  Sterimol/B1: 3.19267  Sterimol/B2: 3.52242  Sterimol/B3: 3.80182
  Sterimol/B4: 4.26682  Sterimol/L: 11.3269 
 
 Surface and Volume Properties
  Accessible surface: 370.256  Positive charged surface: 243.557  Negative charged surface: 126.699  Volume: 174.5
  Hydrophobic surface: 206.77  Hydrophilic surface: 163.486
 
 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.