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


IBS-ZINC00955991

 MMsINC code: MMs01759143
Type: Neutral
Formula: C16H15ClN2O4S
SMILES:   Clc1c2c(sc1C(=O)N1CCNC(=O)C1CC(OC)=O)cccc2
InChI:   InChI=1/C16H15ClN2O4S/c1-23-12(20)8-10-15(21)18-6-7-19(10)16(22)14-13(17)9-4-2-3-5-11(9)24-14/h2-5,10H,6-8H2,1H3,(H,18,21)/t10-/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)=106.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.825 g/mol  logS: -4.42416  SlogP: 2.0584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157541  Sterimol/B1: 2.29085  Sterimol/B2: 3.30139  Sterimol/B3: 5.59014
  Sterimol/B4: 8.88812  Sterimol/L: 13.9476 
 
 Surface and Volume Properties
  Accessible surface: 534.32  Positive charged surface: 319.222  Negative charged surface: 209.929  Volume: 303.875
  Hydrophobic surface: 417.722  Hydrophilic surface: 116.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.