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


OTAVA-ZINC01294235

 MMsINC code: MMs02560609
Type: Neutral
Formula: C31H27N5O4S
SMILES:   S(=O)(=O)(Nc1n(c2nc3c(nc2c1C(=O)NCCc1ccccc1)cccc3)Cc1occc1)c
1ccc(cc1)C
InChI:   InChI=1/C31H27N5O4S/c1-21-13-15-24(16-14-21)41(38,39)35-29-27(31(37)32-18-17-22-8-3-2-4-9-22)28-30(36(29)20-23-10-7-19-40-23)34-26-12-6-5-11-25(26)33-28/h2-16,19,35H,17-18,20H2,1H3,(H,32,37)

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)=145.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 565.654 g/mol  logS: -8.4884  SlogP: 5.57389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159175  Sterimol/B1: 2.08815  Sterimol/B2: 2.68408  Sterimol/B3: 7.92511
  Sterimol/B4: 12.4642  Sterimol/L: 18.1113 
 
 Surface and Volume Properties
  Accessible surface: 793.337  Positive charged surface: 448.251  Negative charged surface: 345.086  Volume: 518.25
  Hydrophobic surface: 660.532  Hydrophilic surface: 132.805
 
 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.