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


IBS-ZINC02415683

 MMsINC code: MMs01856706
Type: Neutral
Formula: C23H24N4O3S
SMILES:   S(=O)(=O)(c1cc(ccc1C)C)c1c2nc3c(nc2n(CC2OCCC2)c1N)cccc3
InChI:   InChI=1/C23H24N4O3S/c1-14-9-10-15(2)19(12-14)31(28,29)21-20-23(26-18-8-4-3-7-17(18)25-20)27(22(21)24)13-16-6-5-11-30-16/h3-4,7-10,12,16H,5-6,11,13,24H2,1-2H3/t16-/m1/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)=132.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.536 g/mol  logS: -5.87251  SlogP: 4.06174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755968  Sterimol/B1: 3.16844  Sterimol/B2: 3.6468  Sterimol/B3: 4.69716
  Sterimol/B4: 10.1874  Sterimol/L: 16.1278 
 
 Surface and Volume Properties
  Accessible surface: 677.399  Positive charged surface: 434.368  Negative charged surface: 243.031  Volume: 400
  Hydrophobic surface: 568.929  Hydrophilic surface: 108.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.