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


CHEMDIV-ZINC06739116

 MMsINC code: MMs01007500
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)CC(=O)NCc1cccnc1)CS(=O)(=O)C2
InChI:   InChI=1/C19H20N4O3S2/c24-18(21-10-14-2-1-7-20-9-14)8-13-3-5-15(6-4-13)22-19-23-16-11-28(25,26)12-17(16)27-19/h1-7,9,16-17H,8,10-12H2,(H,21,24)(H,22,23)/t16-,17-/m0/s1

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)=82.9736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -3.85579  SlogP: 1.88717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241092  Sterimol/B1: 2.98743  Sterimol/B2: 3.74077  Sterimol/B3: 4.16947
  Sterimol/B4: 4.69719  Sterimol/L: 22.4861 
 
 Surface and Volume Properties
  Accessible surface: 681.391  Positive charged surface: 421.845  Negative charged surface: 259.546  Volume: 363.25
  Hydrophobic surface: 469.944  Hydrophilic surface: 211.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.