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MDPI-ZINC03851749

 MMsINC code: MMs02183477
Type: Neutral
Formula: C27H29NO4S
SMILES:   S(=O)(=O)(NC(C(=C(c1ccccc1)c1ccccc1)C(OCC)=O)CCC)c1ccccc1
InChI:   InChI=1/C27H31NO4S/c1-3-14-24(28-33(30,31)23-19-12-7-13-20-23)26(27(29)32-4-2)25(21-15-8-5-9-16-21)22-17-10-6-11-18-22/h5-13,15-20,24,28,30-31H,3-4,14H2,1-2H3/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=229.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.598 g/mol  logS: -7.06324  SlogP: 5.01609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26328  Sterimol/B1: 2.14391  Sterimol/B2: 5.58396  Sterimol/B3: 7.90349
  Sterimol/B4: 7.93901  Sterimol/L: 16.1625 
 
 Surface and Volume Properties
  Accessible surface: 722.038  Positive charged surface: 438.166  Negative charged surface: 283.873  Volume: 457.625
  Hydrophobic surface: 605.689  Hydrophilic surface: 116.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.