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ASINEX-ZINC00855866

 MMsINC code: MMs00194952
Type: Neutral
Formula: C23H21NO5S2
SMILES:   S(=O)(=O)(CCSc1cc(ccc1)C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C23H21NO5S2/c1-16-5-11-21(12-6-16)31(28,29)14-13-30-20-4-2-3-18(15-20)22(25)24-19-9-7-17(8-10-19)23(26)27/h2-12,15H,13-14H2,1H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.555 g/mol  logS: -6.75462  SlogP: 4.51152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160899  Sterimol/B1: 2.76237  Sterimol/B2: 3.42564  Sterimol/B3: 3.95847
  Sterimol/B4: 7.00154  Sterimol/L: 26.031 
 
 Surface and Volume Properties
  Accessible surface: 744.507  Positive charged surface: 379.75  Negative charged surface: 364.757  Volume: 407.25
  Hydrophobic surface: 519.013  Hydrophilic surface: 225.494
 
 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: 0
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Ions/Tautomers related molecules


MMs00194953
ASINEX-ZINC00855866