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PUBCHEM-ZINC06383012

 MMsINC code: MMs03698453
Type: Tautomer
Formula: C21H23NO5S
SMILES:   s1cccc1C\1N(CCOCCO)C(=O)C(=O)/C/1=C(/O)\CCc1ccccc1
InChI:   InChI=1/C21H23NO5S/c23-11-13-27-12-10-22-19(17-7-4-14-28-17)18(20(25)21(22)26)16(24)9-8-15-5-2-1-3-6-15/h1-7,14,19,23-24H,8-13H2/b18-16-/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=99.5908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.483 g/mol  logS: -3.55276  SlogP: 2.74977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108784  Sterimol/B1: 2.14646  Sterimol/B2: 4.93344  Sterimol/B3: 5.15367
  Sterimol/B4: 6.08345  Sterimol/L: 18.2024 
 
 Surface and Volume Properties
  Accessible surface: 637.975  Positive charged surface: 390.634  Negative charged surface: 247.341  Volume: 372.25
  Hydrophobic surface: 486.225  Hydrophilic surface: 151.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03698450
PUBCHEM-ZINC06383012