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IBS-ZINC02361809

 MMsINC code: MMs01843424
Type: Neutral
Formula: C23H15FN4S
SMILES:   Sc1nnc(n1\N=C\c1c2c(cc3c1cccc3)cccc2)-c1ccc(F)cc1
InChI:   InChI=1/C23H15FN4S/c24-18-11-9-15(10-12-18)22-26-27-23(29)28(22)25-14-21-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)21/h1-14H,(H,27,29)/b25-14+

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Potential Energy
Epot(MMFF94)=160.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.465 g/mol  logS: -10.2407  SlogP: 5.5615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325727  Sterimol/B1: 2.46367  Sterimol/B2: 4.71606  Sterimol/B3: 7.46742
  Sterimol/B4: 9.59862  Sterimol/L: 14.1615 
 
 Surface and Volume Properties
  Accessible surface: 627.862  Positive charged surface: 272.207  Negative charged surface: 336.061  Volume: 365.25
  Hydrophobic surface: 524.5  Hydrophilic surface: 103.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.