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


AURORAFEINCHEMIE-ZINC06739194

 MMsINC code: MMs00480589
Type: Neutral
Formula: C17H23N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1C)C(=O)NC(CC)C)CS(=O)(=O)C2
InChI:   InChI=1/C17H23N3O3S2/c1-4-11(3)18-16(21)12-6-5-10(2)13(7-12)19-17-20-14-8-25(22,23)9-15(14)24-17/h5-7,11,14-15H,4,8-9H2,1-3H3,(H,18,21)(H,19,20)/t11-,14-,15+/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)=62.2215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.521 g/mol  logS: -4.30122  SlogP: 2.20362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801243  Sterimol/B1: 2.0752  Sterimol/B2: 4.32251  Sterimol/B3: 5.8656
  Sterimol/B4: 7.90928  Sterimol/L: 15.868 
 
 Surface and Volume Properties
  Accessible surface: 631.864  Positive charged surface: 377.835  Negative charged surface: 254.03  Volume: 344.25
  Hydrophobic surface: 425.177  Hydrophilic surface: 206.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.