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ASINEX-ZINC00625085

 MMsINC code: MMs00142297
Type: Neutral
Formula: C23H19FN2O3S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C\c1ccc(F)c
c1
InChI:   InChI=1/C23H19FN2O3S/c1-3-29-22(28)19-14(2)25-23-26(20(19)16-7-5-4-6-8-16)21(27)18(30-23)13-15-9-11-17(24)12-10-15/h4-13,20H,3H2,1-2H3/b18-13-/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=97.0052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.48 g/mol  logS: -6.61486  SlogP: 4.7855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723195  Sterimol/B1: 2.44381  Sterimol/B2: 4.28118  Sterimol/B3: 5.77473
  Sterimol/B4: 6.9035  Sterimol/L: 18.8856 
 
 Surface and Volume Properties
  Accessible surface: 643.298  Positive charged surface: 361.372  Negative charged surface: 281.926  Volume: 379
  Hydrophobic surface: 529.416  Hydrophilic surface: 113.882
 
 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.