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PUBCHEM-ZINC02759209

 MMsINC code: MMs02918068
Type: Neutral
Formula: C21H17FN2O4S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc(F)cc2)C(=O)/C/1=C\c1ccoc
1
InChI:   InChI=1/C21H17FN2O4S/c1-3-28-20(26)17-12(2)23-21-24(18(17)14-4-6-15(22)7-5-14)19(25)16(29-21)10-13-8-9-27-11-13/h4-11,18H,3H2,1-2H3/b16-10-/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=79.4182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.441 g/mol  logS: -6.21351  SlogP: 4.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090069  Sterimol/B1: 2.51257  Sterimol/B2: 4.92659  Sterimol/B3: 6.20959
  Sterimol/B4: 6.85018  Sterimol/L: 17.541 
 
 Surface and Volume Properties
  Accessible surface: 624.257  Positive charged surface: 317.314  Negative charged surface: 306.943  Volume: 358.625
  Hydrophobic surface: 492.09  Hydrophilic surface: 132.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.