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PUBCHEM-ZINC03138506

 MMsINC code: MMs03000432
Type: Neutral
Formula: C29H24N4O2S
SMILES:   S(=O)(=O)(NNc1nnc(c(c1-c1ccccc1)-c1ccccc1)-c1ccccc1)c1ccc(cc
1)C
InChI:   InChI=1/C29H24N4O2S/c1-21-17-19-25(20-18-21)36(34,35)33-32-29-27(23-13-7-3-8-14-23)26(22-11-5-2-6-12-22)28(30-31-29)24-15-9-4-10-16-24/h2-20,33H,1H3,(H,31,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.603 g/mol  logS: -9.79445  SlogP: 6.09142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584975  Sterimol/B1: 3.64144  Sterimol/B2: 3.77506  Sterimol/B3: 4.68708
  Sterimol/B4: 7.28096  Sterimol/L: 19.2923 
 
 Surface and Volume Properties
  Accessible surface: 741.169  Positive charged surface: 403.753  Negative charged surface: 332.715  Volume: 464
  Hydrophobic surface: 610.706  Hydrophilic surface: 130.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.