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NCID-ZINC01626927

 MMsINC code: MMs02273254
Type: Neutral
Formula: C7H15NO2S
SMILES:   SCC(N)C(OC(C)(C)C)=O
InChI:   InChI=1/C7H15NO2S/c1-7(2,3)10-6(9)5(8)4-11/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)=53.2743 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: 0.155338  Sterimol/B1: 2.042  Sterimol/B2: 3.06333  Sterimol/B3: 4.31978
  Sterimol/B4: 4.80247  Sterimol/L: 11.6815 
 
 Surface and Volume Properties
  Accessible surface: 390.503  Positive charged surface: 255.034  Negative charged surface: 135.469  Volume: 174.25
  Hydrophobic surface: 210.406  Hydrophilic surface: 180.097
 
 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.