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


COMGENEX-ZINC04919431

 MMsINC code: MMs01168755
Type: Neutral
Formula: C16H15Cl2NO3S
SMILES:   Clc1ccc(cc1)-c1sc(C(OC)=O)c(NC(=O)CCCCl)c1
InChI:   InChI=1/C16H15Cl2NO3S/c1-22-16(21)15-12(19-14(20)3-2-8-17)9-13(23-15)10-4-6-11(18)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,19,20)

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)=64.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.272 g/mol  logS: -5.75381  SlogP: 4.8126  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0137663  Sterimol/B1: 2.36953  Sterimol/B2: 2.40006  Sterimol/B3: 2.4841
  Sterimol/B4: 12.1481  Sterimol/L: 16.4972 
 
 Surface and Volume Properties
  Accessible surface: 613.827  Positive charged surface: 307.667  Negative charged surface: 306.161  Volume: 318
  Hydrophobic surface: 475.286  Hydrophilic surface: 138.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.