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MDPI-ZINC04268064

 MMsINC code: MMs02186360
Type: Neutral
Formula: C14H8O12S4
SMILES:   S(O)(=O)(=O)c1c(O)c(S)c2c(c1O)C(=O)c1c(c(O)c(S(O)(=O)=O)c(O)
c1S)C2=O
InChI:   InChI=1/C14H8O12S4/c15-5-1-3(11(27)9(19)13(7(1)17)29(21,22)23)6(16)2-4(5)12(28)10(20)14(8(2)18)30(24,25)26/h17-20,27-28H,(H,21,22,23)(H,24,25,26)

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Potential Energy
Epot(MMFF94)=251.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.47 g/mol  logS: -4.5733  SlogP: -0.7762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240015  Sterimol/B1: 2.39556  Sterimol/B2: 3.54936  Sterimol/B3: 5.15758
  Sterimol/B4: 6.19188  Sterimol/L: 16.2724 
 
 Surface and Volume Properties
  Accessible surface: 573.77  Positive charged surface: 255.407  Negative charged surface: 318.363  Volume: 324
  Hydrophobic surface: 93.2929  Hydrophilic surface: 480.4771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02186361
MDPI-ZINC04268064