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PUBCHEM-ZINC06520130

 MMsINC code: MMs03778646
Type: Neutral
Formula: C12H20N2O4S
SMILES:   S(C(C)(C)C)C=1N(COCCO)C(=O)NC(=O)C=1C
InChI:   InChI=1/C12H20N2O4S/c1-8-9(16)13-11(17)14(7-18-6-5-15)10(8)19-12(2,3)4/h15H,5-7H2,1-4H3,(H,13,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.368 g/mol  logS: -2.29788  SlogP: 1.2678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243882  Sterimol/B1: 2.40028  Sterimol/B2: 3.7784  Sterimol/B3: 5.8843
  Sterimol/B4: 6.84299  Sterimol/L: 12.5351 
 
 Surface and Volume Properties
  Accessible surface: 482.876  Positive charged surface: 319.414  Negative charged surface: 163.461  Volume: 262.375
  Hydrophobic surface: 252.836  Hydrophilic surface: 230.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.