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PUBCHEM-ZINC02015565

 MMsINC code: MMs02851858
Type: Neutral
Formula: C12H22O4S2
SMILES:   S(SC(CCCC)C(O)=O)C(CCCC)C(O)=O
InChI:   InChI=1/C12H22O4S2/c1-3-5-7-9(11(13)14)17-18-10(12(15)16)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16)/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.436 g/mol  logS: -4.79674  SlogP: 3.6546  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.084233  Sterimol/B1: 1.969  Sterimol/B2: 3.28866  Sterimol/B3: 4.81249
  Sterimol/B4: 8.35573  Sterimol/L: 16.2621 
 
 Surface and Volume Properties
  Accessible surface: 543.79  Positive charged surface: 356.56  Negative charged surface: 187.23  Volume: 276.375
  Hydrophobic surface: 302.969  Hydrophilic surface: 240.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02851859
PUBCHEM-ZINC02015565