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NCID-ZINC05812621

 MMsINC code: MMs02501690
Type: Neutral
Formula: C13H20O5S3
SMILES:   S(SCCCCS(O)=O)c1c(OC)cc(OC)cc1OC
InChI:   InChI=1/C13H20O5S3/c1-16-10-8-11(17-2)13(12(9-10)18-3)20-19-6-4-5-7-21(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.496 g/mol  logS: -4.23479  SlogP: 2.8889  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.043129  Sterimol/B1: 2.06519  Sterimol/B2: 3.2324  Sterimol/B3: 3.66682
  Sterimol/B4: 8.79892  Sterimol/L: 16.0341 
 
 Surface and Volume Properties
  Accessible surface: 588.514  Positive charged surface: 422.71  Negative charged surface: 165.804  Volume: 309
  Hydrophobic surface: 423.179  Hydrophilic surface: 165.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02501691
NCID-ZINC05812621