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


COMGENEX-ZINC04607563

 MMsINC code: MMs01151920
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(=O)COC)CCC
InChI:   InChI=1/C21H25ClN2O3S/c1-3-10-23(20(26)14-27-2)13-19(25)24-11-8-18-17(9-12-28-18)21(24)15-4-6-16(22)7-5-15/h4-7,9,12,21H,3,8,10-11,13-14H2,1-2H3/t21-/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)=104.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -4.65595  SlogP: 3.85607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978489  Sterimol/B1: 2.78551  Sterimol/B2: 3.61074  Sterimol/B3: 4.11652
  Sterimol/B4: 9.71416  Sterimol/L: 15.471 
 
 Surface and Volume Properties
  Accessible surface: 690.104  Positive charged surface: 405.487  Negative charged surface: 284.617  Volume: 394.375
  Hydrophobic surface: 608.732  Hydrophilic surface: 81.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.