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


NCID-ZINC05121286

 MMsINC code: MMs02443507
Type: Neutral
Formula: C20H19N5O4S
SMILES:   s1cc(nc1-c1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1O)-c1ccccc1
InChI:   InChI=1/C20H19N5O4S/c21-17-14-11(19-24-12(8-30-19)10-4-2-1-3-5-10)6-25(18(14)23-9-22-17)20-16(28)15(27)13(7-26)29-20/h1-6,8-9,13,15-16,20,26-28H,7H2,(H2,21,22,23)/t13-,15+,16+,20-/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)=119.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.469 g/mol  logS: -5.25591  SlogP: 1.511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625297  Sterimol/B1: 2.98896  Sterimol/B2: 4.40286  Sterimol/B3: 5.01409
  Sterimol/B4: 7.61328  Sterimol/L: 17.8255 
 
 Surface and Volume Properties
  Accessible surface: 659.394  Positive charged surface: 421.299  Negative charged surface: 233.239  Volume: 371.875
  Hydrophobic surface: 408.088  Hydrophilic surface: 251.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.