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


PUBCHEM-ZINC01376064

 MMsINC code: MMs02800267
Type: Neutral
Formula: C17H13ClN4O2S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc(C(=O)Nc2cccnc2)c(n1)C
InChI:   InChI=1/C17H13ClN4O2S/c1-10-14(16(24)21-13-3-2-8-19-9-13)25-17(20-10)22-15(23)11-4-6-12(18)7-5-11/h2-9H,1H3,(H,21,24)(H,20,22,23)

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)=85.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.836 g/mol  logS: -4.73869  SlogP: 4.00452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00911879  Sterimol/B1: 2.26511  Sterimol/B2: 2.52614  Sterimol/B3: 3.03699
  Sterimol/B4: 7.84367  Sterimol/L: 20.6959 
 
 Surface and Volume Properties
  Accessible surface: 606.93  Positive charged surface: 327.898  Negative charged surface: 279.032  Volume: 319.75
  Hydrophobic surface: 492.553  Hydrophilic surface: 114.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.