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IFLAB-ZINC04107785

 MMsINC code: MMs02016920
Type: Neutral
Formula: C17H18FN3O2S2
SMILES:   S1C2=C(N=C(SCC(=O)NCc3ccc(F)cc3)N(C)C2=O)CC1C
InChI:   InChI=1/C17H18FN3O2S2/c1-10-7-13-15(25-10)16(23)21(2)17(20-13)24-9-14(22)19-8-11-3-5-12(18)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,22)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=50.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -5.5581  SlogP: 3.0065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382718  Sterimol/B1: 2.2931  Sterimol/B2: 3.392  Sterimol/B3: 3.85139
  Sterimol/B4: 9.43883  Sterimol/L: 17.4483 
 
 Surface and Volume Properties
  Accessible surface: 635.862  Positive charged surface: 393.97  Negative charged surface: 241.892  Volume: 332.625
  Hydrophobic surface: 449.615  Hydrophilic surface: 186.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.