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ASINEX-ZINC02176784

 MMsINC code: MMs00264470
Type: Neutral
Formula: C13H12ClN3OS
SMILES:   Clc1ccc(cc1)C(=O)c1sc(nc1N)NCC=C
InChI:   InChI=1/C13H12ClN3OS/c1-2-7-16-13-17-12(15)11(19-13)10(18)8-3-5-9(14)6-4-8/h2-6H,1,7,15H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.778 g/mol  logS: -4.1411  SlogP: 3.2076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249857  Sterimol/B1: 2.15616  Sterimol/B2: 3.38006  Sterimol/B3: 3.94881
  Sterimol/B4: 6.24841  Sterimol/L: 16.5902 
 
 Surface and Volume Properties
  Accessible surface: 517.917  Positive charged surface: 264.848  Negative charged surface: 253.069  Volume: 258
  Hydrophobic surface: 321.038  Hydrophilic surface: 196.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.