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


CHEMBRIDGE-ZINC02873674

 MMsINC code: MMs00731003
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c(nnc1NC(=O)c1cc(NC(=O)c2ccccc2)ccc1)CCCC
InChI:   InChI=1/C20H20N4O2S/c1-2-3-12-17-23-24-20(27-17)22-19(26)15-10-7-11-16(13-15)21-18(25)14-8-5-4-6-9-14/h4-11,13H,2-3,12H2,1H3,(H,21,25)(H,22,24,26)

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)=87.1762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -6.48757  SlogP: 4.38527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220337  Sterimol/B1: 2.06048  Sterimol/B2: 4.17264  Sterimol/B3: 4.60807
  Sterimol/B4: 7.43314  Sterimol/L: 22.4169 
 
 Surface and Volume Properties
  Accessible surface: 680.686  Positive charged surface: 381.141  Negative charged surface: 299.545  Volume: 358.375
  Hydrophobic surface: 530.415  Hydrophilic surface: 150.271
 
 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: no related molecules available.