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ASINEX-ZINC00799491

 MMsINC code: MMs00169428
Type: Neutral
Formula: C18H29NO4S
SMILES:   S(=O)(=O)(NCCC(O)=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C18H29NO4S/c1-11(2)14-9-15(12(3)4)18(16(10-14)13(5)6)24(22,23)19-8-7-17(20)21/h9-13,19H,7-8H2,1-6H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=70.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.499 g/mol  logS: -4.9868  SlogP: 3.8098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315561  Sterimol/B1: 4.27552  Sterimol/B2: 4.35996  Sterimol/B3: 5.18143
  Sterimol/B4: 7.37848  Sterimol/L: 14.7874 
 
 Surface and Volume Properties
  Accessible surface: 601.509  Positive charged surface: 398.285  Negative charged surface: 203.223  Volume: 345.25
  Hydrophobic surface: 343.374  Hydrophilic surface: 258.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00169429
ASINEX-ZINC00799491