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


ENAMINE-ZINC02620345

 MMsINC code: MMs01254918
Type: Neutral
Formula: C19H21ClN2O4S
SMILES:   Clc1c2c(sc1C(=O)NCC(OC(C(=O)NC1CCCC1)C)=O)cccc2
InChI:   InChI=1/C19H21ClN2O4S/c1-11(18(24)22-12-6-2-3-7-12)26-15(23)10-21-19(25)17-16(20)13-8-4-5-9-14(13)27-17/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,21,25)(H,22,24)/t11-/m1/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)=63.6751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.906 g/mol  logS: -5.78252  SlogP: 3.275  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0250909  Sterimol/B1: 1.98233  Sterimol/B2: 4.41227  Sterimol/B3: 5.08997
  Sterimol/B4: 5.92069  Sterimol/L: 22.2533 
 
 Surface and Volume Properties
  Accessible surface: 689.071  Positive charged surface: 384.373  Negative charged surface: 299.004  Volume: 362.625
  Hydrophobic surface: 552.051  Hydrophilic surface: 137.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.