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IFLAB-ZINC04248477

 MMsINC code: MMs02029123
Type: Neutral
Formula: C15H14FN3O2S
SMILES:   S(=O)(=O)(NCCc1nc2n(c1)C=CC=C2)c1ccc(F)cc1
InChI:   InChI=1/C15H14FN3O2S/c16-12-4-6-14(7-5-12)22(20,21)17-9-8-13-11-19-10-2-1-3-15(19)18-13/h1-7,10-11,17H,8-9H2

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Potential Energy
Epot(MMFF94)=28.5824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.36 g/mol  logS: -2.73097  SlogP: 2.04067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535365  Sterimol/B1: 3.03695  Sterimol/B2: 3.07686  Sterimol/B3: 4.10617
  Sterimol/B4: 6.57121  Sterimol/L: 15.6523 
 
 Surface and Volume Properties
  Accessible surface: 544.805  Positive charged surface: 276.909  Negative charged surface: 267.896  Volume: 275.75
  Hydrophobic surface: 432.611  Hydrophilic surface: 112.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.