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NCID-ZINC05138244

 MMsINC code: MMs02444521
Type: Neutral
Formula: C6H13NO2S
SMILES:   SC(C(N)C(OC)=O)(C)C
InChI:   InChI=1/C6H13NO2S/c1-6(2,10)4(7)5(8)9-3/h4,10H,7H2,1-3H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.241 g/mol  logS: -1.33295  SlogP: 0.1951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.252199  Sterimol/B1: 2.86179  Sterimol/B2: 3.78164  Sterimol/B3: 4.08741
  Sterimol/B4: 4.33349  Sterimol/L: 10.0446 
 
 Surface and Volume Properties
  Accessible surface: 347.276  Positive charged surface: 243.838  Negative charged surface: 103.439  Volume: 158.375
  Hydrophobic surface: 200.256  Hydrophilic surface: 147.02
 
 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.