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PEAKDALE-ZINC01740728

 MMsINC code: MMs02614873
Type: Neutral
Formula: C19H23NO4S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)C(OC(=O)c1ccccc1)CCN(C)C
InChI:   InChI=1/C19H23NO4S/c1-20(2)14-13-18(24-19(21)16-7-5-4-6-8-16)15-9-11-17(12-10-15)25(3,22)23/h4-12,18H,13-14H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.462 g/mol  logS: -3.77486  SlogP: 3.0354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823433  Sterimol/B1: 2.33736  Sterimol/B2: 2.92309  Sterimol/B3: 4.14185
  Sterimol/B4: 10.4026  Sterimol/L: 16.7741 
 
 Surface and Volume Properties
  Accessible surface: 635.264  Positive charged surface: 391.917  Negative charged surface: 243.347  Volume: 346.375
  Hydrophobic surface: 546.347  Hydrophilic surface: 88.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02614874
PEAKDALE-ZINC01740728