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


NIH-ZINC06492432

 MMsINC code: MMs02537323
Type: Neutral
Formula: C19H22ClN3O4S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NCc2ncccc2)ccc1OC
InChI:   InChI=1/C19H22ClN3O4S/c1-27-18-8-7-16(11-17(18)20)28(25,26)23-10-4-5-14(13-23)19(24)22-12-15-6-2-3-9-21-15/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3,(H,22,24)/t14-/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)=57.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.921 g/mol  logS: -3.22722  SlogP: 2.7271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109993  Sterimol/B1: 2.42964  Sterimol/B2: 4.18246  Sterimol/B3: 4.83336
  Sterimol/B4: 9.98339  Sterimol/L: 16.3469 
 
 Surface and Volume Properties
  Accessible surface: 671.167  Positive charged surface: 414.085  Negative charged surface: 257.083  Volume: 370.625
  Hydrophobic surface: 552.272  Hydrophilic surface: 118.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.