logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02609410

 MMsINC code: MMs02906555
Type: Neutral
Formula: C27H34N4O4S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)CCCOc2ccc(cc2)C(CC)(C)
C)cc1
InChI:   InChI=1/C27H34N4O4S/c1-6-27(4,5)21-9-13-23(14-10-21)35-17-7-8-26(32)30-22-11-15-24(16-12-22)36(33,34)31-25-18-19(2)28-20(3)29-25/h9-16,18H,6-8,17H2,1-5H3,(H,30,32)(H,28,29,31)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=85.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.659 g/mol  logS: -7.23182  SlogP: 5.37954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250797  Sterimol/B1: 2.56959  Sterimol/B2: 4.25221  Sterimol/B3: 4.52454
  Sterimol/B4: 7.87516  Sterimol/L: 25.5981 
 
 Surface and Volume Properties
  Accessible surface: 865.552  Positive charged surface: 539.894  Negative charged surface: 325.658  Volume: 488.625
  Hydrophobic surface: 650.551  Hydrophilic surface: 215.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.