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ENAMINE-ZINC03581218

 MMsINC code: MMs01517454
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OC)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C16H17NO4S/c1-11-8-9-13(10-12(11)2)22(19,20)17-15-7-5-4-6-14(15)16(18)21-3/h4-10,17H,1-3H3

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Potential Energy
Epot(MMFF94)=68.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.37629  SlogP: 2.89084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270315  Sterimol/B1: 2.30097  Sterimol/B2: 3.06448  Sterimol/B3: 6.82755
  Sterimol/B4: 7.12626  Sterimol/L: 13.2349 
 
 Surface and Volume Properties
  Accessible surface: 532.718  Positive charged surface: 321.109  Negative charged surface: 211.609  Volume: 289.375
  Hydrophobic surface: 432.48  Hydrophilic surface: 100.238
 
 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.