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


MAYBRIDGE-ZINC00124144

 MMsINC code: MMs02135866
Type: Neutral
Formula: C15H11ClN4O2S
SMILES:   Clc1ccc(-n2ncc(C(OC)=O)c2\C=C(/C(=S)N)\C#N)cc1
InChI:   InChI=1/C15H11ClN4O2S/c1-22-15(21)12-8-19-20(11-4-2-10(16)3-5-11)13(12)6-9(7-17)14(18)23/h2-6,8H,1H3,(H2,18,23)/b9-6-

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)=151.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.798 g/mol  logS: -5.00602  SlogP: 2.50538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13479  Sterimol/B1: 2.8511  Sterimol/B2: 3.61026  Sterimol/B3: 4.83803
  Sterimol/B4: 7.39547  Sterimol/L: 15.8857 
 
 Surface and Volume Properties
  Accessible surface: 540.365  Positive charged surface: 284.2  Negative charged surface: 256.165  Volume: 295.625
  Hydrophobic surface: 343.914  Hydrophilic surface: 196.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.