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NCID-ZINC01753095

 MMsINC code: MMs02363032
Type: Neutral
Formula: C8H14O4S2
SMILES:   S(CCC(O)=O)CCSCCC(O)=O
InChI:   InChI=1/C8H14O4S2/c9-7(10)1-3-13-5-6-14-4-2-8(11)12/h1-6H2,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.599018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.328 g/mol  logS: -1.32982  SlogP: 1.4022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160606  Sterimol/B1: 2.37538  Sterimol/B2: 2.37541  Sterimol/B3: 2.48323
  Sterimol/B4: 3.82109  Sterimol/L: 18.5398 
 
 Surface and Volume Properties
  Accessible surface: 475.122  Positive charged surface: 301.44  Negative charged surface: 173.682  Volume: 212.375
  Hydrophobic surface: 216.12  Hydrophilic surface: 259.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02363033
NCID-ZINC01753095