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


CHEMDIV-ZINC05025883

 MMsINC code: MMs00979681
Type: Neutral
Formula: C17H18ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nn(c2sc(cc12)C(=O)NCCCOC)C
InChI:   InChI=1/C17H18ClN3O2S/c1-21-17-13(15(20-21)11-4-6-12(18)7-5-11)10-14(24-17)16(22)19-8-3-9-23-2/h4-7,10H,3,8-9H2,1-2H3,(H,19,22)

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)=70.5785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.869 g/mol  logS: -5.75279  SlogP: 4.0807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144388  Sterimol/B1: 1.969  Sterimol/B2: 2.53651  Sterimol/B3: 3.01246
  Sterimol/B4: 10.1986  Sterimol/L: 20.4156 
 
 Surface and Volume Properties
  Accessible surface: 640.312  Positive charged surface: 388.653  Negative charged surface: 246.63  Volume: 331.625
  Hydrophobic surface: 564.81  Hydrophilic surface: 75.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.