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


CHEMDIV-ZINC06876806

 MMsINC code: MMs01051898
Type: Neutral
Formula: C19H23N5O2S
SMILES:   S1c2nc(cn2N=C1N1CC(CCC1)C(=O)NCC)-c1ccc(OC)cc1
InChI:   InChI=1/C19H23N5O2S/c1-3-20-17(25)14-5-4-10-23(11-14)19-22-24-12-16(21-18(24)27-19)13-6-8-15(26-2)9-7-13/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,20,25)/t14-/m0/s1

Download   format file 
Drug Similarity  |  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)=64.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.492 g/mol  logS: -4.64281  SlogP: 2.6316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128689  Sterimol/B1: 2.04514  Sterimol/B2: 2.88509  Sterimol/B3: 3.28884
  Sterimol/B4: 9.21601  Sterimol/L: 21.309 
 
 Surface and Volume Properties
  Accessible surface: 673.963  Positive charged surface: 462.334  Negative charged surface: 211.629  Volume: 363.375
  Hydrophobic surface: 519.444  Hydrophilic surface: 154.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.