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


NIH-ZINC04144556

 MMsINC code: MMs02532823
Type: Neutral
Formula: C19H19ClN6O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)Cn2nc(nn2)-c2ccccc2)cc1
InChI:   InChI=1/C19H19ClN6O3S/c20-16-6-8-17(9-7-16)30(28,29)25-12-10-24(11-13-25)18(27)14-26-22-19(21-23-26)15-4-2-1-3-5-15/h1-9H,10-14H2

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)=83.8841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.919 g/mol  logS: -4.57274  SlogP: 1.793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566241  Sterimol/B1: 3.65498  Sterimol/B2: 4.0464  Sterimol/B3: 4.14251
  Sterimol/B4: 6.90144  Sterimol/L: 20.1038 
 
 Surface and Volume Properties
  Accessible surface: 695.068  Positive charged surface: 351.792  Negative charged surface: 343.276  Volume: 378.25
  Hydrophobic surface: 549.967  Hydrophilic surface: 145.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.