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PUBCHEM-ZINC06047036

 MMsINC code: MMs03513112
Type: Neutral
Formula: C13H18N2O4S
SMILES:   s1c(C(=O)N(C)C)c(C)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C13H18N2O4S/c1-6-19-13(18)9-7(2)10(12(17)15(4)5)20-11(9)14-8(3)16/h6H2,1-5H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -2.62181  SlogP: 1.89342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526844  Sterimol/B1: 2.13879  Sterimol/B2: 2.66123  Sterimol/B3: 4.7572
  Sterimol/B4: 8.62976  Sterimol/L: 15.0348 
 
 Surface and Volume Properties
  Accessible surface: 540.955  Positive charged surface: 376.865  Negative charged surface: 164.09  Volume: 272.375
  Hydrophobic surface: 417.346  Hydrophilic surface: 123.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.