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PUBCHEM-ZINC01946298

 MMsINC code: MMs02833892
Type: Neutral
Formula: C14H21NO3S
SMILES:   s1c(NC(=O)C(C)(C)C)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C14H21NO3S/c1-6-9-8-10(12(16)18-7-2)11(19-9)15-13(17)14(3,4)5/h8H,6-7H2,1-5H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.392 g/mol  logS: -3.38875  SlogP: 3.47177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700811  Sterimol/B1: 2.35631  Sterimol/B2: 2.92109  Sterimol/B3: 4.29998
  Sterimol/B4: 10.2777  Sterimol/L: 13.6023 
 
 Surface and Volume Properties
  Accessible surface: 550.006  Positive charged surface: 372.676  Negative charged surface: 177.33  Volume: 277.375
  Hydrophobic surface: 404.1  Hydrophilic surface: 145.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.