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


NCID-ZINC01659228

 MMsINC code: MMs02296872
Type: Neutral
Formula: C21H25ClN4O3S
SMILES:   Clc1cc(N2CCN(CC2)CCCN2S(=O)(=O)c3nc(cc(c3C2=O)C)C)ccc1
InChI:   InChI=1/C21H25ClN4O3S/c1-15-13-16(2)23-20-19(15)21(27)26(30(20,28)29)8-4-7-24-9-11-25(12-10-24)18-6-3-5-17(22)14-18/h3,5-6,13-14H,4,7-12H2,1-2H3

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)=152.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.975 g/mol  logS: -4.37144  SlogP: 2.70864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739921  Sterimol/B1: 2.27887  Sterimol/B2: 3.75623  Sterimol/B3: 5.63006
  Sterimol/B4: 7.42599  Sterimol/L: 20.8141 
 
 Surface and Volume Properties
  Accessible surface: 721.875  Positive charged surface: 425.627  Negative charged surface: 296.248  Volume: 398.375
  Hydrophobic surface: 596.372  Hydrophilic surface: 125.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02296873
NCID-ZINC01659228