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


IBS-ZINC02343644

 MMsINC code: MMs01838091
Type: Neutral
Formula: C24H21N5O3S2
SMILES:   s1cccc1C(=O)NCCn1c2nc3c(nc2c(S(=O)(=O)c2ccc(cc2)C)c1N)cccc3
InChI:   InChI=1/C24H21N5O3S2/c1-15-8-10-16(11-9-15)34(31,32)21-20-23(28-18-6-3-2-5-17(18)27-20)29(22(21)25)13-12-26-24(30)19-7-4-14-33-19/h2-11,14H,12-13,25H2,1H3,(H,26,30)

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)=111.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.596 g/mol  logS: -6.76416  SlogP: 4.06582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662722  Sterimol/B1: 2.13298  Sterimol/B2: 2.84276  Sterimol/B3: 6.38844
  Sterimol/B4: 11.0568  Sterimol/L: 20.5666 
 
 Surface and Volume Properties
  Accessible surface: 768.794  Positive charged surface: 396.986  Negative charged surface: 371.808  Volume: 431.625
  Hydrophobic surface: 603.623  Hydrophilic surface: 165.171
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.