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ASINEX-ZINC00670533

 MMsINC code: MMs00147488
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1
InChI:   InChI=1/C20H22N2O5S/c23-19(17-7-3-4-8-18(17)20(24)25)21-15-9-11-16(12-10-15)28(26,27)22-13-5-1-2-6-14-22/h3-4,7-12H,1-2,5-6,13-14H2,(H,21,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -4.19375  SlogP: 3.2018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575393  Sterimol/B1: 2.53302  Sterimol/B2: 4.05642  Sterimol/B3: 4.07482
  Sterimol/B4: 7.29998  Sterimol/L: 19.4292 
 
 Surface and Volume Properties
  Accessible surface: 638.329  Positive charged surface: 386.995  Negative charged surface: 251.334  Volume: 360.25
  Hydrophobic surface: 478.618  Hydrophilic surface: 159.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00147489
ASINEX-ZINC00670533