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IFLAB-ZINC00940640

 MMsINC code: MMs01981098
Type: Neutral
Formula: C19H23NO4S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C19H23NO4S/c1-3-14(2)15-9-11-17(12-10-15)25(23,24)20-18(13-19(21)22)16-7-5-4-6-8-16/h4-12,14,18,20H,3,13H2,1-2H3,(H,21,22)/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.462 g/mol  logS: -4.8881  SlogP: 3.7899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112685  Sterimol/B1: 3.65363  Sterimol/B2: 3.78024  Sterimol/B3: 5.20903
  Sterimol/B4: 6.35666  Sterimol/L: 16.9188 
 
 Surface and Volume Properties
  Accessible surface: 596.928  Positive charged surface: 360.254  Negative charged surface: 236.673  Volume: 342.375
  Hydrophobic surface: 420.312  Hydrophilic surface: 176.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01981099
IFLAB-ZINC00940640