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


CHEMBRIDGE-ZINC02884423

 MMsINC code: MMs00735154
Type: Neutral
Formula: C17H16ClN3O4S2
SMILES:   Clc1c2c(sc1C(=O)NC(=S)N1CCNC(=O)C1CC(OC)=O)cccc2
InChI:   InChI=1/C17H16ClN3O4S2/c1-25-12(22)8-10-15(23)19-6-7-21(10)17(26)20-16(24)14-13(18)9-4-2-3-5-11(9)27-14/h2-5,10H,6-8H2,1H3,(H,19,23)(H,20,24,26)/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)=106.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.917 g/mol  logS: -6.12459  SlogP: 1.9329  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128669  Sterimol/B1: 2.50429  Sterimol/B2: 3.81678  Sterimol/B3: 5.97036
  Sterimol/B4: 8.60928  Sterimol/L: 16.438 
 
 Surface and Volume Properties
  Accessible surface: 619.706  Positive charged surface: 346.482  Negative charged surface: 267.957  Volume: 352.25
  Hydrophobic surface: 459.921  Hydrophilic surface: 159.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.