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ENAMINE-ZINC01902922

 MMsINC code: MMs01245470
Type: Neutral
Formula: C13H12F6N2OS
SMILES:   S=C(Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)NCC=C
InChI:   InChI=1/C13H12F6N2OS/c1-2-7-20-10(23)21-9-5-3-8(4-6-9)11(22,12(14,15)16)13(17,18)19/h2-6,22H,1,7H2,(H2,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.306 g/mol  logS: -5.07806  SlogP: 4.6225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472691  Sterimol/B1: 3.34058  Sterimol/B2: 3.56253  Sterimol/B3: 4.02368
  Sterimol/B4: 4.43214  Sterimol/L: 17.1878 
 
 Surface and Volume Properties
  Accessible surface: 525.722  Positive charged surface: 212.934  Negative charged surface: 312.788  Volume: 268
  Hydrophobic surface: 180.647  Hydrophilic surface: 345.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.