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IFLAB-ZINC00202951

 MMsINC code: MMs01977248
Type: Neutral
Formula: C13H12F3N3OS
SMILES:   S1C=2N(CCN=2)C(=O)NC1(C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C13H12F3N3OS/c1-8-2-4-9(5-3-8)12(13(14,15)16)18-10(20)19-7-6-17-11(19)21-12/h2-5H,6-7H2,1H3,(H,18,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=44.8767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.319 g/mol  logS: -4.70671  SlogP: 3.56952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231111  Sterimol/B1: 3.02429  Sterimol/B2: 3.70712  Sterimol/B3: 4.2541
  Sterimol/B4: 7.11944  Sterimol/L: 12.3641 
 
 Surface and Volume Properties
  Accessible surface: 471.6  Positive charged surface: 242.229  Negative charged surface: 229.371  Volume: 253.5
  Hydrophobic surface: 286.545  Hydrophilic surface: 185.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.