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NCID-ZINC01562787

 MMsINC code: MMs02224686
Type: Neutral
Formula: C20H16O2S5
SMILES:   S(=O)(=O)(C(Sc1ccccc1)SC(Sc1ccccc1)=S)c1ccccc1
InChI:   InChI=1/C20H16O2S5/c21-27(22,18-14-8-3-9-15-18)20(25-17-12-6-2-7-13-17)26-19(23)24-16-10-4-1-5-11-16/h1-15,20H/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.676 g/mol  logS: -9.28197  SlogP: 6.3466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104703  Sterimol/B1: 2.52107  Sterimol/B2: 4.10342  Sterimol/B3: 4.25164
  Sterimol/B4: 11.0505  Sterimol/L: 15.9369 
 
 Surface and Volume Properties
  Accessible surface: 650.957  Positive charged surface: 288.207  Negative charged surface: 362.75  Volume: 383.625
  Hydrophobic surface: 502.939  Hydrophilic surface: 148.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.