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ASINEX-ZINC00805476

MMsINC code: MMs00172386

Type: Neutral
Formula: C20H15ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc(cc2)C(O)=O)cc1C(=O)Nc1ccccc1
InChI:   InChI=1/C20H15ClN2O5S/c21-18-11-10-16(12-17(18)19(24)22-14-4-2-1-3-5-14)29(27,28)23-15-8-6-13(7-9-15)20(25)26/h1-12,23H,(H,22,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.8523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.868 g/mol  logS: -5.7204  SlogP: 4.0913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180214  Sterimol/B1: 4.37443  Sterimol/B2: 4.58051  Sterimol/B3: 6.44886
  Sterimol/B4: 6.4908  Sterimol/L: 14.6342 
 
 Surface and Volume Properties
  Accessible surface: 639.834  Positive charged surface: 305.173  Negative charged surface: 334.661  Volume: 359.75
  Hydrophobic surface: 440.236  Hydrophilic surface: 199.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00172387
ASINEX-ZINC00805476