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


IBS-ZINC06660982

 MMsINC code: MMs01961414
Type: Neutral
Formula: C20H20N4O3S
SMILES:   S1\C(=C/C=C/c2ccccc2)\C(=O)N(CC(=O)NCCCn2ccnc2)C1=O
InChI:   InChI=1/C20H20N4O3S/c25-18(22-10-5-12-23-13-11-21-15-23)14-24-19(26)17(28-20(24)27)9-4-8-16-6-2-1-3-7-16/h1-4,6-9,11,13,15H,5,10,12,14H2,(H,22,25)/b8-4+,17-9-

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)=41.0538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -4.47085  SlogP: 2.9485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256649  Sterimol/B1: 2.46531  Sterimol/B2: 3.97961  Sterimol/B3: 4.95661
  Sterimol/B4: 5.26158  Sterimol/L: 24.0575 
 
 Surface and Volume Properties
  Accessible surface: 711.796  Positive charged surface: 421.111  Negative charged surface: 290.685  Volume: 371.125
  Hydrophobic surface: 513.094  Hydrophilic surface: 198.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.