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NCID-ZINC06005522

 MMsINC code: MMs02515871
Type: Neutral
Formula: C28H20O8S2
SMILES:   S(Oc1c2c(C(=O)c3c(cccc3)C2=O)c(OS(=O)(=O)c2ccc(cc2)C)cc1)(=O
)(=O)c1ccc(cc1)C
InChI:   InChI=1/C28H20O8S2/c1-17-7-11-19(12-8-17)37(31,32)35-23-15-16-24(36-38(33,34)20-13-9-18(2)10-14-20)26-25(23)27(29)21-5-3-4-6-22(21)28(26)30/h3-16H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.592 g/mol  logS: -9.0275  SlogP: 4.61424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115978  Sterimol/B1: 3.05043  Sterimol/B2: 4.98281  Sterimol/B3: 5.56893
  Sterimol/B4: 7.0398  Sterimol/L: 17.0569 
 
 Surface and Volume Properties
  Accessible surface: 659.63  Positive charged surface: 312.256  Negative charged surface: 347.373  Volume: 451.5
  Hydrophobic surface: 490.096  Hydrophilic surface: 169.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.