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


NCID-ZINC05723781

 MMsINC code: MMs02490597
Type: Tautomer
Formula: C31H24N4O4S
SMILES:   s1c(C(=O)\C=C(\O)/C(=O)Nc2ccc(cc2)C(=O)C)c(nc1-n1nc(cc1-c1cc
ccc1)-c1ccccc1)C
InChI:   InChI=1/C31H24N4O4S/c1-19-29(27(37)18-28(38)30(39)33-24-15-13-21(14-16-24)20(2)36)40-31(32-19)35-26(23-11-7-4-8-12-23)17-25(34-35)22-9-5-3-6-10-22/h3-18,38H,1-2H3,(H,33,39)/b28-18+

Download   format file 
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)=203.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.623 g/mol  logS: -9.06034  SlogP: 6.43712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0790653  Sterimol/B1: 3.22812  Sterimol/B2: 4.65941  Sterimol/B3: 8.11508
  Sterimol/B4: 8.37795  Sterimol/L: 23.7848 
 
 Surface and Volume Properties
  Accessible surface: 869.204  Positive charged surface: 438.627  Negative charged surface: 430.578  Volume: 506.625
  Hydrophobic surface: 686.543  Hydrophilic surface: 182.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs02490593
NCID-ZINC05723781