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


IFLAB-ZINC02722989

 MMsINC code: MMs02002241
Type: Neutral
Formula: C20H20N4O5S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)N1CCNC(=O)C1CC(OCC)=O
InChI:   InChI=1/C20H20N4O5S/c1-3-29-15(25)10-13-17(26)21-6-8-23(13)20(28)14-9-12-18(30-14)22-16-11(2)5-4-7-24(16)19(12)27/h4-5,7,9,13H,3,6,8,10H2,1-2H3,(H,21,26)/t13-/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)=157.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.469 g/mol  logS: -4.12642  SlogP: 1.6013  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0492155  Sterimol/B1: 2.30274  Sterimol/B2: 3.65903  Sterimol/B3: 3.69535
  Sterimol/B4: 10.4973  Sterimol/L: 17.3269 
 
 Surface and Volume Properties
  Accessible surface: 673.927  Positive charged surface: 413.449  Negative charged surface: 260.478  Volume: 370.25
  Hydrophobic surface: 487.747  Hydrophilic surface: 186.18
 
 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.