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


OTAVA-ZINC05554016

 MMsINC code: MMs02601697
Type: Neutral
Formula: C18H18ClN3O2S
SMILES:   Clc1cccc(NC(=O)C(N2C=Nc3sc(cc3C2=O)CC)C)c1C
InChI:   InChI=1/C18H18ClN3O2S/c1-4-12-8-13-17(25-12)20-9-22(18(13)24)11(3)16(23)21-15-7-5-6-14(19)10(15)2/h5-9,11H,4H2,1-3H3,(H,21,23)/t11-/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)=71.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.88 g/mol  logS: -5.68031  SlogP: 4.41509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811391  Sterimol/B1: 2.96311  Sterimol/B2: 2.99614  Sterimol/B3: 5.24018
  Sterimol/B4: 6.51888  Sterimol/L: 18.7435 
 
 Surface and Volume Properties
  Accessible surface: 610.022  Positive charged surface: 319.548  Negative charged surface: 290.473  Volume: 339
  Hydrophobic surface: 484.349  Hydrophilic surface: 125.673
 
 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.