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


PUBCHEM-ZINC06891512

 MMsINC code: MMs03892381
Type: Neutral
Formula: C13H14ClN3O2S2
SMILES:   Clc1cc2nc(sc2cc1)SC(C(=O)NC(=O)NCC)C
InChI:   InChI=1/C13H14ClN3O2S2/c1-3-15-12(19)17-11(18)7(2)20-13-16-9-6-8(14)4-5-10(9)21-13/h4-7H,3H2,1-2H3,(H2,15,17,18,19)/t7-/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)=38.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.859 g/mol  logS: -5.48294  SlogP: 3.276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245469  Sterimol/B1: 2.43415  Sterimol/B2: 3.2108  Sterimol/B3: 4.38778
  Sterimol/B4: 4.96376  Sterimol/L: 20.5058 
 
 Surface and Volume Properties
  Accessible surface: 571.147  Positive charged surface: 291.878  Negative charged surface: 279.269  Volume: 289.125
  Hydrophobic surface: 367.574  Hydrophilic surface: 203.573
 
 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.