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ASINEX-ZINC00052149

 MMsINC code: MMs00065442
Type: Neutral
Formula: C18H17NO4S
SMILES:   s1cccc1C(=O)c1c2c(oc1)ccc(O)c2CN1CCOCC1
InChI:   InChI=1/C18H17NO4S/c20-14-3-4-15-17(12(14)10-19-5-7-22-8-6-19)13(11-23-15)18(21)16-2-1-9-24-16/h1-4,9,11,20H,5-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.403 g/mol  logS: -4.51067  SlogP: 3.5295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279334  Sterimol/B1: 3.15673  Sterimol/B2: 5.24446  Sterimol/B3: 5.62105
  Sterimol/B4: 6.24983  Sterimol/L: 11.8832 
 
 Surface and Volume Properties
  Accessible surface: 524.177  Positive charged surface: 313.925  Negative charged surface: 208.856  Volume: 309.75
  Hydrophobic surface: 439.644  Hydrophilic surface: 84.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00065443
ASINEX-ZINC00052149