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ENAMINE-ZINC03478637

 MMsINC code: MMs01464836
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(NCC(OCc1cc(ccc1C)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H21NO4S/c1-13-5-8-17(9-6-13)24(21,22)19-11-18(20)23-12-16-10-14(2)4-7-15(16)3/h4-10,19H,11-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=47.7166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -4.82069  SlogP: 2.89996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538105  Sterimol/B1: 2.53854  Sterimol/B2: 3.30753  Sterimol/B3: 5.80928
  Sterimol/B4: 7.45876  Sterimol/L: 17.4192 
 
 Surface and Volume Properties
  Accessible surface: 626.845  Positive charged surface: 353.619  Negative charged surface: 273.226  Volume: 328
  Hydrophobic surface: 502.993  Hydrophilic surface: 123.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.