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


ASINEX-ZINC04386198

 MMsINC code: MMs00330874
Type: Neutral
Formula: C14H19N3O3S
SMILES:   S(=O)(=O)(NCCCn1ccnc1)c1ccc(OCC)cc1
InChI:   InChI=1/C14H19N3O3S/c1-2-20-13-4-6-14(7-5-13)21(18,19)16-8-3-10-17-11-9-15-12-17/h4-7,9,11-12,16H,2-3,8,10H2,1H3

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)=17.4526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.39 g/mol  logS: -2.09479  SlogP: 1.9168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648055  Sterimol/B1: 2.19697  Sterimol/B2: 3.67946  Sterimol/B3: 3.69992
  Sterimol/B4: 8.12859  Sterimol/L: 17.5184 
 
 Surface and Volume Properties
  Accessible surface: 572.96  Positive charged surface: 384.383  Negative charged surface: 188.576  Volume: 288.25
  Hydrophobic surface: 422.856  Hydrophilic surface: 150.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.