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


CHEMDIV-ZINC06739166

 MMsINC code: MMs01007546
Type: Neutral
Formula: C17H23N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1C)C(=O)NCCCC)CS(=O)(=O)C2
InChI:   InChI=1/C17H23N3O3S2/c1-3-4-7-18-16(21)12-6-5-11(2)13(8-12)19-17-20-14-9-25(22,23)10-15(14)24-17/h5-6,8,14-15H,3-4,7,9-10H2,1-2H3,(H,18,21)(H,19,20)/t14-,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)=58.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.521 g/mol  logS: -4.48923  SlogP: 2.20522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300616  Sterimol/B1: 3.44988  Sterimol/B2: 3.45004  Sterimol/B3: 4.62393
  Sterimol/B4: 7.9776  Sterimol/L: 18.3044 
 
 Surface and Volume Properties
  Accessible surface: 642.131  Positive charged surface: 397.741  Negative charged surface: 244.391  Volume: 343.875
  Hydrophobic surface: 444.209  Hydrophilic surface: 197.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.