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


OTAVA-ZINC05553340

 MMsINC code: MMs02601382
Type: Neutral
Formula: C17H16ClN3O2S
SMILES:   Clc1ccccc1NC(=O)C(N1C=Nc2sc(cc2C1=O)CC)C
InChI:   InChI=1/C17H16ClN3O2S/c1-3-11-8-12-16(24-11)19-9-21(17(12)23)10(2)15(22)20-14-7-5-4-6-13(14)18/h4-10H,3H2,1-2H3,(H,20,22)/t10-/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)=69.3705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.853 g/mol  logS: -5.51984  SlogP: 4.10667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647799  Sterimol/B1: 4.02053  Sterimol/B2: 4.08969  Sterimol/B3: 4.26374
  Sterimol/B4: 5.01514  Sterimol/L: 18.2807 
 
 Surface and Volume Properties
  Accessible surface: 585.469  Positive charged surface: 301.034  Negative charged surface: 284.435  Volume: 321.25
  Hydrophobic surface: 458.657  Hydrophilic surface: 126.812
 
 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.