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ASINEX-ZINC00343143

 MMsINC code: MMs00121468
Type: Neutral
Formula: C17H17ClN2O2S
SMILES:   Clc1ccc(SCC(=O)N\N=C\c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C17H17ClN2O2S/c1-2-22-15-7-3-13(4-8-15)11-19-20-17(21)12-23-16-9-5-14(18)6-10-16/h3-11H,2,12H2,1H3,(H,20,21)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.854 g/mol  logS: -5.69787  SlogP: 3.9811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00340264  Sterimol/B1: 2.37469  Sterimol/B2: 2.37815  Sterimol/B3: 3.11297
  Sterimol/B4: 5.92111  Sterimol/L: 22.8905 
 
 Surface and Volume Properties
  Accessible surface: 640.249  Positive charged surface: 345.108  Negative charged surface: 295.142  Volume: 325.25
  Hydrophobic surface: 493.857  Hydrophilic surface: 146.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.