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


ASINEX-ZINC00900418

 MMsINC code: MMs00212439
Type: Neutral
Formula: C17H14ClN3O2S
SMILES:   Clc1cc(-n2c(nnc2SCC(O)=O)-c2cc(ccc2)C)ccc1
InChI:   InChI=1/C17H14ClN3O2S/c1-11-4-2-5-12(8-11)16-19-20-17(24-10-15(22)23)21(16)14-7-3-6-13(18)9-14/h2-9H,10H2,1H3,(H,22,23)

Download   format file 
Drug Similarity  |  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)=89.9228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.837 g/mol  logS: -7.2141  SlogP: 4.07282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053944  Sterimol/B1: 2.43244  Sterimol/B2: 3.49749  Sterimol/B3: 4.44495
  Sterimol/B4: 9.20233  Sterimol/L: 16.4879 
 
 Surface and Volume Properties
  Accessible surface: 584.733  Positive charged surface: 282.905  Negative charged surface: 301.828  Volume: 314.125
  Hydrophobic surface: 420.907  Hydrophilic surface: 163.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00212440
ASINEX-ZINC00900418