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ASINEX-ZINC00866180

 MMsINC code: MMs00199669
Type: Neutral
Formula: C23H20N2O6S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)C)c1cc(ccc1C)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C23H20N2O6S/c1-14-10-11-17(22(27)24-20-9-4-3-8-19(20)23(28)29)13-21(14)32(30,31)25-18-7-5-6-16(12-18)15(2)26/h3-13,25H,1-2H3,(H,24,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.487 g/mol  logS: -5.45885  SlogP: 3.94892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131418  Sterimol/B1: 2.3355  Sterimol/B2: 3.93636  Sterimol/B3: 5.62779
  Sterimol/B4: 9.02687  Sterimol/L: 16.155 
 
 Surface and Volume Properties
  Accessible surface: 692.357  Positive charged surface: 367.256  Negative charged surface: 325.1  Volume: 399.875
  Hydrophobic surface: 464.055  Hydrophilic surface: 228.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00199670
ASINEX-ZINC00866180