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IFLAB-ZINC04248751

 MMsINC code: MMs02029413
Type: Neutral
Formula: C19H15FN4OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nccn1Cc1ccc(F)cc1)cccc2
InChI:   InChI=1/C19H15FN4OS2/c20-14-7-5-13(6-8-14)11-24-10-9-21-19(24)26-12-17(25)23-18-22-15-3-1-2-4-16(15)27-18/h1-10H,11-12H2,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=65.9947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.486 g/mol  logS: -6.85241  SlogP: 4.6774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297722  Sterimol/B1: 3.04231  Sterimol/B2: 4.04426  Sterimol/B3: 5.26809
  Sterimol/B4: 5.9787  Sterimol/L: 19.4222 
 
 Surface and Volume Properties
  Accessible surface: 645.428  Positive charged surface: 368.309  Negative charged surface: 277.119  Volume: 348.125
  Hydrophobic surface: 502.04  Hydrophilic surface: 143.388
 
 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.