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


SIAL-ZINC05399178

 MMsINC code: MMs03931803
Type: Tautomer
Formula: C29H21FN4O3S
SMILES:   s1c(/C(/O)=C\C(=O)C(=O)Nc2ccc(F)cc2)c(nc1-n1nc(cc1-c1ccccc1)
-c1ccccc1)C
InChI:   InChI=1/C29H21FN4O3S/c1-18-27(25(35)17-26(36)28(37)32-22-14-12-21(30)13-15-22)38-29(31-18)34-24(20-10-6-3-7-11-20)16-23(33-34)19-8-4-2-5-9-19/h2-17,35H,1H3,(H,32,37)/b25-17+

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)=174.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.576 g/mol  logS: -9.04305  SlogP: 6.21702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129913  Sterimol/B1: 3.14668  Sterimol/B2: 4.94966  Sterimol/B3: 5.77428
  Sterimol/B4: 11.4934  Sterimol/L: 19.6261 
 
 Surface and Volume Properties
  Accessible surface: 811.993  Positive charged surface: 408.793  Negative charged surface: 403.2  Volume: 474.125
  Hydrophobic surface: 675.153  Hydrophilic surface: 136.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03931801
SIAL-ZINC05399178