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ENAMINE-ZINC01454333

 MMsINC code: MMs01240358
Type: Neutral
Formula: C20H16FNO6S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)c1ccc(F)cc1)=O
InChI:   InChI=1/C20H16FNO6S/c21-16-7-3-14(4-8-16)19(23)13-28-20(24)15-5-9-18(10-6-15)29(25,26)22-12-17-2-1-11-27-17/h1-11,22H,12-13H2

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Potential Energy
Epot(MMFF94)=54.5555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.413 g/mol  logS: -5.51829  SlogP: 3.2033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459394  Sterimol/B1: 2.097  Sterimol/B2: 2.36969  Sterimol/B3: 5.79576
  Sterimol/B4: 7.58557  Sterimol/L: 21.7202 
 
 Surface and Volume Properties
  Accessible surface: 678.404  Positive charged surface: 314.579  Negative charged surface: 363.824  Volume: 353.75
  Hydrophobic surface: 505.021  Hydrophilic surface: 173.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.