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


IBS-ZINC02449117

 MMsINC code: MMs01867896
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1cc(nc1-c1cccnc1)-c1cc(S(=O)(=O)N2CC(CCC2)C)ccc1
InChI:   InChI=1/C20H21N3O2S2/c1-15-5-4-10-23(13-15)27(24,25)18-8-2-6-16(11-18)19-14-26-20(22-19)17-7-3-9-21-12-17/h2-3,6-9,11-12,14-15H,4-5,10,13H2,1H3/t15-/m1/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)=60.5208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -4.94669  SlogP: 4.2927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879082  Sterimol/B1: 2.57408  Sterimol/B2: 4.3023  Sterimol/B3: 6.12009
  Sterimol/B4: 6.48484  Sterimol/L: 17.1968 
 
 Surface and Volume Properties
  Accessible surface: 635.247  Positive charged surface: 382.998  Negative charged surface: 252.249  Volume: 367.125
  Hydrophobic surface: 527.29  Hydrophilic surface: 107.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.