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PUBCHEM-ZINC05353655

 MMsINC code: MMs03246194
Type: Neutral
Formula: C12H23NO4S2
SMILES:   S(SCC(NC(OC(C)(C)C)=O)C(O)=O)C(C)(C)C
InChI:   InChI=1/C12H23NO4S2/c1-11(2,3)17-10(16)13-8(9(14)15)7-18-19-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.451 g/mol  logS: -3.89471  SlogP: 3.1442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.085519  Sterimol/B1: 2.27912  Sterimol/B2: 3.0578  Sterimol/B3: 4.48115
  Sterimol/B4: 7.40726  Sterimol/L: 15.0971 
 
 Surface and Volume Properties
  Accessible surface: 552.811  Positive charged surface: 339.302  Negative charged surface: 213.509  Volume: 291.125
  Hydrophobic surface: 277.464  Hydrophilic surface: 275.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03246195
PUBCHEM-ZINC05353655