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ACROSORGANICS-ZINC00056811

 MMsINC code: MMs00003320
Type: Tautomer
Formula: C7H6F3NS
SMILES:   Sc1ccc(cc1N)C(F)(F)F
InChI:   InChI=1/C7H6F3NS/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.192 g/mol  logS: -3.18029  SlogP: 2.8878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046064  Sterimol/B1: 2.40978  Sterimol/B2: 2.8475  Sterimol/B3: 2.86064
  Sterimol/B4: 5.26453  Sterimol/L: 10.3023 
 
 Surface and Volume Properties
  Accessible surface: 337.767  Positive charged surface: 130.64  Negative charged surface: 207.127  Volume: 148.875
  Hydrophobic surface: 134.418  Hydrophilic surface: 203.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs00003319
ACROSORGANICS-ZINC00056811