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ENAMINE-ZINC03280947

 MMsINC code: MMs01347839
Type: Neutral
Formula: C18H15F2N3O4S
SMILES:   S\1\C(=C/c2cc(OC)c(OC(F)F)cc2)\C(=O)N(CC=C)/C/1=C(\C(=O)N)/C
#N
InChI:   InChI=1/C18H15F2N3O4S/c1-3-6-23-16(25)14(28-17(23)11(9-21)15(22)24)8-10-4-5-12(27-18(19)20)13(7-10)26-2/h3-5,7-8,18H,1,6H2,2H3,(H2,22,24)/b14-8-,17-11-

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Potential Energy
Epot(MMFF94)=135.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.397 g/mol  logS: -4.51511  SlogP: 3.03928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0533904  Sterimol/B1: 2.32264  Sterimol/B2: 2.39414  Sterimol/B3: 5.04996
  Sterimol/B4: 8.39943  Sterimol/L: 16.0694 
 
 Surface and Volume Properties
  Accessible surface: 618.132  Positive charged surface: 354.047  Negative charged surface: 264.085  Volume: 339.375
  Hydrophobic surface: 279.559  Hydrophilic surface: 338.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.