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


ENAMINE-ZINC06559454

 MMsINC code: MMs01673955
Type: Neutral
Formula: C16H17N3OS2
SMILES:   s1cccc1C(N(C)C)CNC(=O)c1cc2scnc2cc1
InChI:   InChI=1/C16H17N3OS2/c1-19(2)13(14-4-3-7-21-14)9-17-16(20)11-5-6-12-15(8-11)22-10-18-12/h3-8,10,13H,9H2,1-2H3,(H,17,20)/t13-/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)=97.6691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.464 g/mol  logS: -3.68858  SlogP: 3.486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061245  Sterimol/B1: 2.02168  Sterimol/B2: 3.62631  Sterimol/B3: 5.03066
  Sterimol/B4: 5.39522  Sterimol/L: 18.0761 
 
 Surface and Volume Properties
  Accessible surface: 554.386  Positive charged surface: 334.85  Negative charged surface: 219.536  Volume: 306
  Hydrophobic surface: 462.312  Hydrophilic surface: 92.074
 
 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


MMs01673956
ENAMINE-ZINC06559454