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


IBS-ZINC02275424

 MMsINC code: MMs01821652
Type: Neutral
Formula: C25H29N5O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(O
CC)cc1
InChI:   InChI=1/C25H29N5O4S/c1-6-8-20-22-23(30(5)28-20)25(31)27-24(26-22)18-14-17(10-12-21(18)34-7-2)35(32,33)29-19-11-9-15(3)13-16(19)4/h9-14,29H,6-8H2,1-5H3,(H,26,27,31)

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)=80.4293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.604 g/mol  logS: -6.14652  SlogP: 4.36981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121515  Sterimol/B1: 2.88438  Sterimol/B2: 3.33899  Sterimol/B3: 6.08092
  Sterimol/B4: 9.43827  Sterimol/L: 17.0821 
 
 Surface and Volume Properties
  Accessible surface: 751.475  Positive charged surface: 490.676  Negative charged surface: 260.799  Volume: 458.375
  Hydrophobic surface: 553.949  Hydrophilic surface: 197.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.