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ENAMINE-ZINC02684050

 MMsINC code: MMs01285560
Type: Neutral
Formula: C19H12F3N3S
SMILES:   s1cc(c2c1ncnc2Nc1cc(ccc1)C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C19H12F3N3S/c20-19(21,22)13-7-4-8-14(9-13)25-17-16-15(12-5-2-1-3-6-12)10-26-18(16)24-11-23-17/h1-11H,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=99.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.386 g/mol  logS: -7.96718  SlogP: 6.4322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913739  Sterimol/B1: 2.50733  Sterimol/B2: 3.26114  Sterimol/B3: 3.73254
  Sterimol/B4: 9.88333  Sterimol/L: 13.9756 
 
 Surface and Volume Properties
  Accessible surface: 549.827  Positive charged surface: 235.817  Negative charged surface: 309.673  Volume: 313.375
  Hydrophobic surface: 383.37  Hydrophilic surface: 166.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.