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CHEMDIV-ZINC00934476

 MMsINC code: MMs00859181
Type: Tautomer
Formula: C20H12ClFN2O3S
SMILES:   Clc1ccccc1C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccc(F)cc1)c1sccn1
InChI:   InChI=1/C20H12ClFN2O3S/c21-14-4-2-1-3-13(14)16-15(17(25)11-5-7-12(22)8-6-11)18(26)19(27)24(16)20-23-9-10-28-20/h1-10,16,25H/b17-15-/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=101.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.844 g/mol  logS: -6.1871  SlogP: 4.6574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.262789  Sterimol/B1: 2.50485  Sterimol/B2: 4.32278  Sterimol/B3: 5.38216
  Sterimol/B4: 8.32792  Sterimol/L: 14.2092 
 
 Surface and Volume Properties
  Accessible surface: 561.489  Positive charged surface: 271.751  Negative charged surface: 289.738  Volume: 341.5
  Hydrophobic surface: 436.698  Hydrophilic surface: 124.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs00859178
CHEMDIV-ZINC00934476