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PUBCHEM-ZINC00385268

 MMsINC code: MMs02669554
Type: Neutral
Formula: C14H7F3N4OS
SMILES:   S1c2n(N=C1c1occc1)c(nn2)-c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C14H7F3N4OS/c15-14(16,17)9-5-3-8(4-6-9)11-18-19-13-21(11)20-12(23-13)10-2-1-7-22-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.297 g/mol  logS: -6.90934  SlogP: 4.184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00888618  Sterimol/B1: 2.32781  Sterimol/B2: 2.84603  Sterimol/B3: 3.48159
  Sterimol/B4: 6.91569  Sterimol/L: 15.8685 
 
 Surface and Volume Properties
  Accessible surface: 514.815  Positive charged surface: 171.007  Negative charged surface: 343.809  Volume: 261
  Hydrophobic surface: 323.247  Hydrophilic surface: 191.568
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.