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PUBCHEM-ZINC00682741

 MMsINC code: MMs02726891
Type: Neutral
Formula: C23H19FN2O3S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc(F)cc2)C(=O)/C/1=C\c1cccc
c1
InChI:   InChI=1/C23H19FN2O3S/c1-3-29-22(28)19-14(2)25-23-26(20(19)16-9-11-17(24)12-10-16)21(27)18(30-23)13-15-7-5-4-6-8-15/h4-13,20H,3H2,1-2H3/b18-13-/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=93.5576 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: 0.0710268  Sterimol/B1: 2.4945  Sterimol/B2: 5.21666  Sterimol/B3: 6.33312
  Sterimol/B4: 6.62715  Sterimol/L: 18.6358 
 
 Surface and Volume Properties
  Accessible surface: 647.976  Positive charged surface: 362.518  Negative charged surface: 285.457  Volume: 379.5
  Hydrophobic surface: 532.171  Hydrophilic surface: 115.805
 
 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.