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ENAMINE-ZINC03495638

 MMsINC code: MMs01473754
Type: Neutral
Formula: C17H13FN4OS2
SMILES:   S1c2c(-n3c1nnc3SC(C(=O)Nc1ccccc1F)C)cccc2
InChI:   InChI=1/C17H13FN4OS2/c1-10(15(23)19-12-7-3-2-6-11(12)18)24-16-20-21-17-22(16)13-8-4-5-9-14(13)25-17/h2-10H,1H3,(H,19,23)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=99.3366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.448 g/mol  logS: -7.1488  SlogP: 3.9903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155664  Sterimol/B1: 2.43558  Sterimol/B2: 2.80543  Sterimol/B3: 3.74204
  Sterimol/B4: 7.09382  Sterimol/L: 18.1416 
 
 Surface and Volume Properties
  Accessible surface: 578.535  Positive charged surface: 265.906  Negative charged surface: 312.629  Volume: 316.375
  Hydrophobic surface: 446.976  Hydrophilic surface: 131.559
 
 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.