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


COMGENEX-ZINC04375590

 MMsINC code: MMs01133894
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   ClC(C(=O)N(CC(=O)N1CCc2sccc2C1c1ccccc1)CCOC)C
InChI:   InChI=1/C21H25ClN2O3S/c1-15(22)21(26)23(11-12-27-2)14-19(25)24-10-8-18-17(9-13-28-18)20(24)16-6-4-3-5-7-16/h3-7,9,13,15,20H,8,10-12,14H2,1-2H3/t15-,20+/m0/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)=168.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -4.48517  SlogP: 3.83987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182537  Sterimol/B1: 3.10905  Sterimol/B2: 3.17062  Sterimol/B3: 5.82563
  Sterimol/B4: 8.36652  Sterimol/L: 15.2142 
 
 Surface and Volume Properties
  Accessible surface: 643.94  Positive charged surface: 416.707  Negative charged surface: 227.232  Volume: 387.75
  Hydrophobic surface: 546.675  Hydrophilic surface: 97.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.