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ASINEX-ZINC03109528

 MMsINC code: MMs00286174
Type: Neutral
Formula: C22H19ClN2O2S
SMILES:   Clc1ccc(cc1)CSCC(=O)N\N=C\c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C22H19ClN2O2S/c23-19-11-9-17(10-12-19)15-28-16-22(26)25-24-14-18-5-4-8-21(13-18)27-20-6-2-1-3-7-20/h1-14H,15-16H2,(H,25,26)/b24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.925 g/mol  logS: -7.04703  SlogP: 5.7822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321781  Sterimol/B1: 2.27752  Sterimol/B2: 3.02519  Sterimol/B3: 4.30594
  Sterimol/B4: 6.73804  Sterimol/L: 24.8142 
 
 Surface and Volume Properties
  Accessible surface: 735.47  Positive charged surface: 390.928  Negative charged surface: 344.542  Volume: 384
  Hydrophobic surface: 617.908  Hydrophilic surface: 117.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.