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


CHEMDIV-ZINC06792001

 MMsINC code: MMs01024141
Type: Neutral
Formula: C19H25N5O3S
SMILES:   s1c(nnc1NC(=O)Nc1ccc(cc1)CC(OCC)=O)N1CCCCC1C
InChI:   InChI=1/C19H25N5O3S/c1-3-27-16(25)12-14-7-9-15(10-8-14)20-17(26)21-18-22-23-19(28-18)24-11-5-4-6-13(24)2/h7-10,13H,3-6,11-12H2,1-2H3,(H2,20,21,22,26)/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)=94.1137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.507 g/mol  logS: -5.57118  SlogP: 3.66647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0296911  Sterimol/B1: 2.42011  Sterimol/B2: 3.49507  Sterimol/B3: 4.00468
  Sterimol/B4: 6.67321  Sterimol/L: 23.4629 
 
 Surface and Volume Properties
  Accessible surface: 712.826  Positive charged surface: 481.156  Negative charged surface: 231.67  Volume: 373.5
  Hydrophobic surface: 522.33  Hydrophilic surface: 190.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.