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


IFLAB-ZINC04941605

 MMsINC code: MMs02068772
Type: Neutral
Formula: C19H23N5O3S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCCN2CCOCC2)C1
InChI:   InChI=1/C19H23N5O3S/c25-18(20-6-7-23-8-10-27-11-9-23)19(26)21-17-15-12-28-13-16(15)22-24(17)14-4-2-1-3-5-14/h1-5H,6-13H2,(H,20,25)(H,21,26)

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)=153.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.491 g/mol  logS: -3.65484  SlogP: 1.5388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386165  Sterimol/B1: 2.53343  Sterimol/B2: 3.37937  Sterimol/B3: 3.9904
  Sterimol/B4: 10.6633  Sterimol/L: 18.2736 
 
 Surface and Volume Properties
  Accessible surface: 680.084  Positive charged surface: 463.616  Negative charged surface: 216.467  Volume: 365.75
  Hydrophobic surface: 508.532  Hydrophilic surface: 171.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02068773
IFLAB-ZINC04941605