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ENAMINE-ZINC02647838

 MMsINC code: MMs01273382
Type: Tautomer
Formula: C11H11F3N2S
SMILES:   Sc1nc2c(n1CCC)cc(cc2)C(F)(F)F
InChI:   InChI=1/C11H11F3N2S/c1-2-5-16-9-6-7(11(12,13)14)3-4-8(9)15-10(16)17/h3-4,6H,2,5H2,1H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.283 g/mol  logS: -4.90384  SlogP: 4.3317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620244  Sterimol/B1: 2.41987  Sterimol/B2: 2.69284  Sterimol/B3: 3.10385
  Sterimol/B4: 6.89227  Sterimol/L: 11.871 
 
 Surface and Volume Properties
  Accessible surface: 440.748  Positive charged surface: 195.562  Negative charged surface: 245.186  Volume: 217
  Hydrophobic surface: 227.716  Hydrophilic surface: 213.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01273381
ENAMINE-ZINC02647838