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NCID-ZINC01613500

 MMsINC code: MMs02263632
Type: Neutral
Formula: C20H14O4S2
SMILES:   S1(=O)(=O)c2c(S(=O)(=O)C1=C(c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C20H14O4S2/c21-25(22)17-13-7-8-14-18(17)26(23,24)20(25)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.98782  SlogP: 3.48199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112138  Sterimol/B1: 2.42034  Sterimol/B2: 3.3871  Sterimol/B3: 3.75732
  Sterimol/B4: 9.77297  Sterimol/L: 13.2198 
 
 Surface and Volume Properties
  Accessible surface: 568.669  Positive charged surface: 259.947  Negative charged surface: 308.722  Volume: 329.5
  Hydrophobic surface: 473.067  Hydrophilic surface: 95.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.