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


ANALYTICONDISCOVERY-ZINC03841460

 MMsINC code: MMs00028299
Type: Neutral
Formula: C27H27ClN4O3S
SMILES:   Clc1ccc(S(=O)(=O)NC2=CC=C3N(CC4CC3CN(C4)Cc3c4c(n(c3)C)cccc4)
C2=O)cc1
InChI:   InChI=1/C27H27ClN4O3S/c1-30-15-20(23-4-2-3-5-26(23)30)17-31-13-18-12-19(16-31)25-11-10-24(27(33)32(25)14-18)29-36(34,35)22-8-6-21(28)7-9-22/h2-11,15,18-19,29H,12-14,16-17H2,1H3/t18-,19+/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)=121.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.057 g/mol  logS: -5.49727  SlogP: 4.4975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236628  Sterimol/B1: 2.30487  Sterimol/B2: 3.04893  Sterimol/B3: 7.30456
  Sterimol/B4: 9.54816  Sterimol/L: 15.9715 
 
 Surface and Volume Properties
  Accessible surface: 726.348  Positive charged surface: 444.377  Negative charged surface: 279.42  Volume: 464.625
  Hydrophobic surface: 614.273  Hydrophilic surface: 112.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00028300
ANALYTICONDISCOVERY-ZINC03841460