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


IFLAB-ZINC04941602

 MMsINC code: MMs02068766
Type: Neutral
Formula: C19H25N5O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCCN(CC)CC)C1
InChI:   InChI=1/C19H25N5O2S/c1-3-23(4-2)11-10-20-18(25)19(26)21-17-15-12-27-13-16(15)22-24(17)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(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)=135.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.508 g/mol  logS: -4.01778  SlogP: 2.5484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592235  Sterimol/B1: 2.56124  Sterimol/B2: 4.98161  Sterimol/B3: 5.84235
  Sterimol/B4: 8.14138  Sterimol/L: 17.3919 
 
 Surface and Volume Properties
  Accessible surface: 685.731  Positive charged surface: 439.073  Negative charged surface: 246.658  Volume: 367.875
  Hydrophobic surface: 482.145  Hydrophilic surface: 203.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02068767
IFLAB-ZINC04941602