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PUBCHEM-ZINC04533048

 MMsINC code: MMs03130537
Type: Neutral
Formula: C9H19NO2S
SMILES:   S(CCC(N)C(OC(C)(C)C)=O)C
InChI:   InChI=1/C9H19NO2S/c1-9(2,3)12-8(11)7(10)5-6-13-4/h7H,5-6,10H2,1-4H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.322 g/mol  logS: -1.86535  SlogP: 1.4085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809575  Sterimol/B1: 2.00038  Sterimol/B2: 3.33004  Sterimol/B3: 4.79422
  Sterimol/B4: 4.92596  Sterimol/L: 14.0219 
 
 Surface and Volume Properties
  Accessible surface: 455.703  Positive charged surface: 305.519  Negative charged surface: 150.183  Volume: 212
  Hydrophobic surface: 290.545  Hydrophilic surface: 165.158
 
 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.