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


IBS-ZINC02270591

 MMsINC code: MMs01819960
Type: Neutral
Formula: C18H23N5O4S
SMILES:   S(=O)(=O)(NC)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)cc1
InChI:   InChI=1/C18H23N5O4S/c1-5-7-13-15-16(23(4)22-13)18(24)21-17(20-15)12-10-11(28(25,26)19-3)8-9-14(12)27-6-2/h8-10,19H,5-7H2,1-4H3,(H,20,21,24)

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)=37.4394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.479 g/mol  logS: -3.68827  SlogP: 1.86027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064512  Sterimol/B1: 3.10633  Sterimol/B2: 3.62295  Sterimol/B3: 4.17837
  Sterimol/B4: 9.08152  Sterimol/L: 15.5844 
 
 Surface and Volume Properties
  Accessible surface: 632.032  Positive charged surface: 445.327  Negative charged surface: 186.705  Volume: 365.125
  Hydrophobic surface: 416.664  Hydrophilic surface: 215.368
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.