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


CHEMDIV-ZINC06739119

 MMsINC code: MMs01007503
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)CC(=O)Nc1cc(ccc1)C)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O3S2/c1-13-3-2-4-16(9-13)21-19(24)10-14-5-7-15(8-6-14)22-20-23-17-11-28(25,26)12-18(17)27-20/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-,18+/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)=97.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.64381  SlogP: 2.85649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403361  Sterimol/B1: 2.79394  Sterimol/B2: 2.89258  Sterimol/B3: 5.202
  Sterimol/B4: 5.54824  Sterimol/L: 21.6873 
 
 Surface and Volume Properties
  Accessible surface: 681.222  Positive charged surface: 398.766  Negative charged surface: 282.456  Volume: 370.5
  Hydrophobic surface: 495.973  Hydrophilic surface: 185.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.