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PUBCHEM-ZINC06844504

MMsINC code: MMs03872279

Type: Neutral
Formula: C12H17NO2S2
SMILES:   S1CC(=O)N(CCOCC)C1c1sc(cc1)C
InChI:   InChI=1/C12H17NO2S2/c1-3-15-7-6-13-11(14)8-16-12(13)10-5-4-9(2)17-10/h4-5,12H,3,6-8H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.0059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.405 g/mol  logS: -3.03638  SlogP: 2.76252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102789  Sterimol/B1: 3.22066  Sterimol/B2: 3.5272  Sterimol/B3: 4.06843
  Sterimol/B4: 6.11069  Sterimol/L: 15.1354 
 
 Surface and Volume Properties
  Accessible surface: 497.993  Positive charged surface: 323.536  Negative charged surface: 174.457  Volume: 255
  Hydrophobic surface: 406.95  Hydrophilic surface: 91.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.