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NCID-ZINC05729410

 MMsINC code: MMs02491124
Type: Neutral
Formula: C34H27N5O5S
SMILES:   S(=O)(=O)(Nc1ncccc1)c1ccc(N2C(=Nc3c(cccc3)C2=O)c2ccccc2\C(=N
\O)\c2cc(C)c(OC)cc2)cc1
InChI:   InChI=1/C34H27N5O5S/c1-22-21-23(14-19-30(22)44-2)32(37-41)26-9-3-4-10-27(26)33-36-29-12-6-5-11-28(29)34(40)39(33)24-15-17-25(18-16-24)45(42,43)38-31-13-7-8-20-35-31/h3-21,41H,1-2H3,(H,35,38)/b37-32-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 617.686 g/mol  logS: -8.49106  SlogP: 6.16472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196008  Sterimol/B1: 2.065  Sterimol/B2: 4.88616  Sterimol/B3: 7.66629
  Sterimol/B4: 9.6574  Sterimol/L: 19.7185 
 
 Surface and Volume Properties
  Accessible surface: 830.272  Positive charged surface: 512.696  Negative charged surface: 317.576  Volume: 555
  Hydrophobic surface: 679.887  Hydrophilic surface: 150.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.