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CHEMBRIDGE-ZINC02946756

 MMsINC code: MMs00743007
Type: Neutral
Formula: C28H22N2O3S2
SMILES:   S1\C(=C\c2cc(OC)c(OCc3c4c(ccc3)cccc4)cc2)\C(=O)N(Cc2cccnc2)C
1=S
InChI:   InChI=1/C28H22N2O3S2/c1-32-25-14-19(15-26-27(31)30(28(34)35-26)17-20-6-5-13-29-16-20)11-12-24(25)33-18-22-9-4-8-21-7-2-3-10-23(21)22/h2-16H,17-18H2,1H3/b26-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.627 g/mol  logS: -8.49425  SlogP: 6.7566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296617  Sterimol/B1: 2.13661  Sterimol/B2: 3.28475  Sterimol/B3: 3.57311
  Sterimol/B4: 12.1232  Sterimol/L: 19.4891 
 
 Surface and Volume Properties
  Accessible surface: 766.412  Positive charged surface: 434.168  Negative charged surface: 322.393  Volume: 461.625
  Hydrophobic surface: 614.38  Hydrophilic surface: 152.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.