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


ASINEX-ZINC00132532

 MMsINC code: MMs00080457
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1cc(c2c1ncnc2NCCC(O)=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C17H17N3O2S/c1-10-3-4-12(7-11(10)2)13-8-23-17-15(13)16(19-9-20-17)18-6-5-14(21)22/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)(H,18,19,20)

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)=55.7639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -5.91237  SlogP: 3.86174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107036  Sterimol/B1: 2.99055  Sterimol/B2: 4.35337  Sterimol/B3: 6.3306
  Sterimol/B4: 7.82016  Sterimol/L: 13.2644 
 
 Surface and Volume Properties
  Accessible surface: 543.176  Positive charged surface: 324.958  Negative charged surface: 213.7  Volume: 303.375
  Hydrophobic surface: 367.417  Hydrophilic surface: 175.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00080458
ASINEX-ZINC00132532