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ASINEX-ZINC00852572

 MMsINC code: MMs00193221
Type: Neutral
Formula: C21H19NO6S
SMILES:   S(=O)(=O)(c1ccc(cc1)C(O)=O)c1cc2c(cc1)C(=O)N(C1CCCCC1)C2=O
InChI:   InChI=1/C21H19NO6S/c23-19-17-11-10-16(29(27,28)15-8-6-13(7-9-15)21(25)26)12-18(17)20(24)22(19)14-4-2-1-3-5-14/h6-12,14H,1-5H2,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.45 g/mol  logS: -5.33982  SlogP: 3.1463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692275  Sterimol/B1: 2.85741  Sterimol/B2: 3.8788  Sterimol/B3: 5.28937
  Sterimol/B4: 6.33983  Sterimol/L: 18.5091 
 
 Surface and Volume Properties
  Accessible surface: 640.282  Positive charged surface: 350.211  Negative charged surface: 290.071  Volume: 357.625
  Hydrophobic surface: 420.883  Hydrophilic surface: 219.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00193222
ASINEX-ZINC00852572