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


CHEMDIV-ZINC06874831

 MMsINC code: MMs01050504
Type: Neutral
Formula: C18H18ClN3O4S
SMILES:   Clc1ccc(nc1)NC(=O)C(N1Cc2c(cccc2)C1=O)CCS(=O)(=O)C
InChI:   InChI=1/C18H18ClN3O4S/c1-27(25,26)9-8-15(17(23)21-16-7-6-13(19)10-20-16)22-11-12-4-2-3-5-14(12)18(22)24/h2-7,10,15H,8-9,11H2,1H3,(H,20,21,23)/t15-/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)=86.4721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.878 g/mol  logS: -3.6442  SlogP: 2.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950791  Sterimol/B1: 2.37902  Sterimol/B2: 3.72458  Sterimol/B3: 4.14157
  Sterimol/B4: 10.2076  Sterimol/L: 16.6953 
 
 Surface and Volume Properties
  Accessible surface: 647.19  Positive charged surface: 338.406  Negative charged surface: 308.785  Volume: 348.125
  Hydrophobic surface: 506.503  Hydrophilic surface: 140.687
 
 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.