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CHEMDIV-ZINC00755507

 MMsINC code: MMs00858615
Type: Neutral
Formula: C21H19NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC)=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H19NO4S/c1-2-26-21(23)18-8-12-19(13-9-18)22-27(24,25)20-14-10-17(11-15-20)16-6-4-3-5-7-16/h3-15,22H,2H2,1H3

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Potential Energy
Epot(MMFF94)=82.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.452 g/mol  logS: -6.18204  SlogP: 4.3311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914077  Sterimol/B1: 3.03018  Sterimol/B2: 3.24627  Sterimol/B3: 5.25147
  Sterimol/B4: 9.37147  Sterimol/L: 16.9364 
 
 Surface and Volume Properties
  Accessible surface: 639.367  Positive charged surface: 341.874  Negative charged surface: 287.652  Volume: 354.75
  Hydrophobic surface: 497.661  Hydrophilic surface: 141.706
 
 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.