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


CHEMDIV-ZINC00718343

 MMsINC code: MMs00858028
Type: Neutral
Formula: C29H27N5O2S
SMILES:   S(=O)(=O)(NCc1ncccc1)c1cc(ccc1C)-c1nnc(Nc2ccc(cc2C)C)c2c1ccc
c2
InChI:   InChI=1/C29H27N5O2S/c1-19-11-14-26(21(3)16-19)32-29-25-10-5-4-9-24(25)28(33-34-29)22-13-12-20(2)27(17-22)37(35,36)31-18-23-8-6-7-15-30-23/h4-17,31H,18H2,1-3H3,(H,32,34)

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)=154.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.634 g/mol  logS: -7.61972  SlogP: 6.10556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444979  Sterimol/B1: 2.03525  Sterimol/B2: 4.23401  Sterimol/B3: 4.65308
  Sterimol/B4: 12.4525  Sterimol/L: 19.5438 
 
 Surface and Volume Properties
  Accessible surface: 815.303  Positive charged surface: 449.618  Negative charged surface: 353.04  Volume: 478.75
  Hydrophobic surface: 688.406  Hydrophilic surface: 126.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.