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IFLAB-ZINC04341584

MMsINC code: MMs02045133

Type: Neutral
Formula: C16H12FN7OS2
SMILES:   s1c(nnc1NC(=O)CSc1ncnc2n(ncc12)-c1ccc(F)cc1)C
InChI:   InChI=1/C16H12FN7OS2/c1-9-22-23-16(27-9)21-13(25)7-26-15-12-6-20-24(14(12)18-8-19-15)11-4-2-10(17)3-5-11/h2-6,8H,7H2,1H3,(H,21,23,25)

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Potential Energy
Epot(MMFF94)=86.9701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.45 g/mol  logS: -6.6074  SlogP: 2.84532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00666861  Sterimol/B1: 2.6179  Sterimol/B2: 2.6343  Sterimol/B3: 3.9559
  Sterimol/B4: 4.87523  Sterimol/L: 22.6184 
 
 Surface and Volume Properties
  Accessible surface: 639.557  Positive charged surface: 346.964  Negative charged surface: 286.769  Volume: 333
  Hydrophobic surface: 447.089  Hydrophilic surface: 192.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.