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ASINEX-ZINC00323624

 MMsINC code: MMs00118675
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(C(O)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C18H21NO4S/c1-14-8-10-17(11-9-14)24(22,23)19(12-15(2)18(20)21)13-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,20,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -3.61979  SlogP: 3.17302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882474  Sterimol/B1: 2.55061  Sterimol/B2: 3.62361  Sterimol/B3: 5.07701
  Sterimol/B4: 8.03602  Sterimol/L: 15.855 
 
 Surface and Volume Properties
  Accessible surface: 563.552  Positive charged surface: 315.333  Negative charged surface: 248.218  Volume: 325.875
  Hydrophobic surface: 414.356  Hydrophilic surface: 149.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00118676
ASINEX-ZINC00323624