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


ANALYTICONDISCOVERY-ZINC03841719

 MMsINC code: MMs00028457
Type: Tautomer
Formula: C20H21N3O4S
SMILES:   S=C(NC1C2OCC(OC(=O)Nc3ccccc3)C2OC1)Nc1ccccc1
InChI:   InChI=1/C20H21N3O4S/c24-20(22-14-9-5-2-6-10-14)27-16-12-26-17-15(11-25-18(16)17)23-19(28)21-13-7-3-1-4-8-13/h1-10,15-18H,11-12H2,(H,22,24)(H2,21,23,28)/t15-,16+,17+,18+/m0/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)=136.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.30104  SlogP: 2.7565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285698  Sterimol/B1: 2.95316  Sterimol/B2: 3.54029  Sterimol/B3: 3.86696
  Sterimol/B4: 4.27479  Sterimol/L: 23.0487 
 
 Surface and Volume Properties
  Accessible surface: 678.223  Positive charged surface: 427.898  Negative charged surface: 250.325  Volume: 361.125
  Hydrophobic surface: 515.514  Hydrophilic surface: 162.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs00028456
ANALYTICONDISCOVERY-ZINC03841719