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PUBCHEM-ZINC02043768

 MMsINC code: MMs02864156
Type: Ionized
Formula: C9H14O4S2-2
SMILES:   S(C(SCCC(=O)[O-])(C)C)CCC(=O)[O-]
InChI:   InChI=1/C9H16O4S2/c1-9(2,14-5-3-7(10)11)15-6-4-8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.339 g/mol  logS: -2.5611  SlogP: -0.5311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123613  Sterimol/B1: 2.19154  Sterimol/B2: 2.46101  Sterimol/B3: 4.19504
  Sterimol/B4: 7.25029  Sterimol/L: 12.8452 
 
 Surface and Volume Properties
  Accessible surface: 457.652  Positive charged surface: 237.29  Negative charged surface: 220.362  Volume: 222.125
  Hydrophobic surface: 191.35  Hydrophilic surface: 266.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02864155
PUBCHEM-ZINC02043768