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PUBCHEM-ZINC05376751

 MMsINC code: MMs03250532
Type: Neutral
Formula: C12H24N2O2S2
SMILES:   S(SN1CC(OC(C1)C)C)N1CC(OC(C1)C)C
InChI:   InChI=1/C12H24N2O2S2/c1-9-5-13(6-10(2)15-9)17-18-14-7-11(3)16-12(4)8-14/h9-12H,5-8H2,1-4H3/t9-,10+,11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.468 g/mol  logS: -3.12376  SlogP: 2.4162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759493  Sterimol/B1: 2.30913  Sterimol/B2: 2.96519  Sterimol/B3: 4.86187
  Sterimol/B4: 6.93161  Sterimol/L: 14.1363 
 
 Surface and Volume Properties
  Accessible surface: 555.788  Positive charged surface: 451.09  Negative charged surface: 104.698  Volume: 282.875
  Hydrophobic surface: 445.012  Hydrophilic surface: 110.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.