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IFLAB-ZINC02499490

 MMsINC code: MMs01992364
Type: Neutral
Formula: C14H7F2N3S
SMILES:   S1c2c(-n3c1nnc3-c1ccccc1)c(F)cc(F)c2
InChI:   InChI=1/C14H7F2N3S/c15-9-6-10(16)12-11(7-9)20-14-18-17-13(19(12)14)8-4-2-1-3-5-8/h1-7H

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Potential Energy
Epot(MMFF94)=70.1378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.293 g/mol  logS: -6.18266  SlogP: 3.6771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772468  Sterimol/B1: 3.15293  Sterimol/B2: 3.26593  Sterimol/B3: 3.31738
  Sterimol/B4: 6.58535  Sterimol/L: 12.4461 
 
 Surface and Volume Properties
  Accessible surface: 446.127  Positive charged surface: 189.322  Negative charged surface: 256.805  Volume: 235.125
  Hydrophobic surface: 382.474  Hydrophilic surface: 63.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.