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ENAMINE-ZINC03270935

 MMsINC code: MMs01342522
Type: Neutral
Formula: C12H8F3N3S
SMILES:   s1cccc1C=1n2nc(cc2N=C(C=1)C(F)(F)F)C
InChI:   InChI=1/C12H8F3N3S/c1-7-5-11-16-10(12(13,14)15)6-8(18(11)17-7)9-3-2-4-19-9/h2-6H,1H3

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Potential Energy
Epot(MMFF94)=86.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.277 g/mol  logS: -4.17299  SlogP: 4.02781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721057  Sterimol/B1: 2.3265  Sterimol/B2: 3.04498  Sterimol/B3: 3.80455
  Sterimol/B4: 8.7121  Sterimol/L: 11.8265 
 
 Surface and Volume Properties
  Accessible surface: 469.186  Positive charged surface: 180.377  Negative charged surface: 288.809  Volume: 228.125
  Hydrophobic surface: 333.76  Hydrophilic surface: 135.426
 
 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.