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PUBCHEM-ZINC05837350

 MMsINC code: MMs03408718
Type: Neutral
Formula: C15H21NO3S2
SMILES:   S(C\C(=N/OC(OC)(C)C)\c1ccccc1)C(=S)OCC
InChI:   InChI=1/C15H21NO3S2/c1-5-18-14(20)21-11-13(12-9-7-6-8-10-12)16-19-15(2,3)17-4/h6-10H,5,11H2,1-4H3/b16-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.469 g/mol  logS: -5.80686  SlogP: 3.8444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530554  Sterimol/B1: 2.99912  Sterimol/B2: 4.19982  Sterimol/B3: 4.58796
  Sterimol/B4: 7.36855  Sterimol/L: 16.7265 
 
 Surface and Volume Properties
  Accessible surface: 585.537  Positive charged surface: 361.568  Negative charged surface: 223.969  Volume: 314.25
  Hydrophobic surface: 414.468  Hydrophilic surface: 171.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.