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


ENAMINE-ZINC04747660

 MMsINC code: MMs01551575
Type: Neutral
Formula: C18H22Cl2N2OS
SMILES:   Clc1c2c(sc1C(=O)NC1CC(NC(C1)(C)C)(C)C)cc(Cl)cc2
InChI:   InChI=1/C18H22Cl2N2OS/c1-17(2)8-11(9-18(3,4)22-17)21-16(23)15-14(20)12-6-5-10(19)7-13(12)24-15/h5-7,11,22H,8-9H2,1-4H3,(H,21,23)

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)=46.9383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.359 g/mol  logS: -6.2811  SlogP: 5.2471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784074  Sterimol/B1: 2.0114  Sterimol/B2: 3.78594  Sterimol/B3: 5.48852
  Sterimol/B4: 5.99478  Sterimol/L: 17.5847 
 
 Surface and Volume Properties
  Accessible surface: 606.829  Positive charged surface: 303.928  Negative charged surface: 297.991  Volume: 350.125
  Hydrophobic surface: 503.137  Hydrophilic surface: 103.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01551576
ENAMINE-ZINC04747660