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


CHEMDIV-ZINC02477419

 MMsINC code: MMs00879880
Type: Neutral
Formula: C20H21N5O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NCC(=O)NCc1ncccc1)C2=O
InChI:   InChI=1/C20H21N5O3S/c26-16(22-9-13-5-3-4-8-21-13)10-23-17(27)11-25-12-24-19-18(20(25)28)14-6-1-2-7-15(14)29-19/h3-5,8,12H,1-2,6-7,9-11H2,(H,22,26)(H,23,27)

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)=61.3788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.486 g/mol  logS: -4.04338  SlogP: 1.83644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035396  Sterimol/B1: 2.5013  Sterimol/B2: 3.68959  Sterimol/B3: 3.917
  Sterimol/B4: 7.46987  Sterimol/L: 21.4175 
 
 Surface and Volume Properties
  Accessible surface: 694.967  Positive charged surface: 475.99  Negative charged surface: 218.977  Volume: 373.625
  Hydrophobic surface: 513.465  Hydrophilic surface: 181.502
 
 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: no related molecules available.