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PUBCHEM-ZINC06146222

 MMsINC code: MMs03563256
Type: Neutral
Formula: C30H26N4O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)N=Nc1c2c(n(Cc3ccccc3)c1O)cccc2)c1c
cc(OCC)cc1
InChI:   InChI=1/C30H26N4O5S/c1-2-39-24-16-18-25(19-17-24)40(37,38)33-23-14-12-22(13-15-23)29(35)32-31-28-26-10-6-7-11-27(26)34(30(28)36)20-21-8-4-3-5-9-21/h3-19,33,36H,2,20H2,1H3/b32-31+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.627 g/mol  logS: -7.54958  SlogP: 6.7852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358948  Sterimol/B1: 3.33999  Sterimol/B2: 3.79895  Sterimol/B3: 4.65896
  Sterimol/B4: 9.12732  Sterimol/L: 23.4006 
 
 Surface and Volume Properties
  Accessible surface: 866.98  Positive charged surface: 480.685  Negative charged surface: 380.599  Volume: 509.25
  Hydrophobic surface: 676.659  Hydrophilic surface: 190.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.