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CHEMDIV-ZINC04209014

 MMsINC code: MMs00932520
Type: Neutral
Formula: C27H20O5S2
SMILES:   S1c2c(cccc2)C(O)=C(C(C=2C(Sc3c(cccc3)C=2O)=O)c2ccc(OCC)cc2)C
1=O
InChI:   InChI=1/C27H20O5S2/c1-2-32-16-13-11-15(12-14-16)21(22-24(28)17-7-3-5-9-19(17)33-26(22)30)23-25(29)18-8-4-6-10-20(18)34-27(23)31/h3-14,21,28-29H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.584 g/mol  logS: -7.51052  SlogP: 6.3721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125265  Sterimol/B1: 3.98876  Sterimol/B2: 4.34176  Sterimol/B3: 4.8095
  Sterimol/B4: 10.3274  Sterimol/L: 17.6879 
 
 Surface and Volume Properties
  Accessible surface: 711.037  Positive charged surface: 379.651  Negative charged surface: 331.386  Volume: 430.75
  Hydrophobic surface: 527.797  Hydrophilic surface: 183.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.