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


PUBCHEM-ZINC02860535

 MMsINC code: MMs02943747
Type: Neutral
Formula: C24H24N6O2S2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1C)C(NC(=O)c1ccccc1C)C)-c1ccccc1
InChI:   InChI=1/C24H24N6O2S2/c1-15-9-7-8-12-18(15)22(32)25-16(2)21-28-29-24(30(21)3)34-14-20(31)27-23-26-19(13-33-23)17-10-5-4-6-11-17/h4-13,16H,14H2,1-3H3,(H,25,32)(H,26,27,31)/t16-/m0/s1

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)=93.6041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.628 g/mol  logS: -7.91049  SlogP: 4.92352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214573  Sterimol/B1: 2.27505  Sterimol/B2: 5.39087  Sterimol/B3: 5.55186
  Sterimol/B4: 6.13458  Sterimol/L: 25.2746 
 
 Surface and Volume Properties
  Accessible surface: 811.254  Positive charged surface: 462.494  Negative charged surface: 348.76  Volume: 451.25
  Hydrophobic surface: 632.927  Hydrophilic surface: 178.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.