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ACROSORGANICS-ZINC00167080

 MMsINC code: MMs00006398
Type: Tautomer
Formula: C7H5F3S
SMILES:   Sc1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C7H5F3S/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.177 g/mol  logS: -3.45941  SlogP: 3.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523813  Sterimol/B1: 2.34769  Sterimol/B2: 2.42458  Sterimol/B3: 2.61795
  Sterimol/B4: 4.82318  Sterimol/L: 10.2614 
 
 Surface and Volume Properties
  Accessible surface: 324.797  Positive charged surface: 104.952  Negative charged surface: 219.845  Volume: 138.25
  Hydrophobic surface: 167.424  Hydrophilic surface: 157.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00006397
ACROSORGANICS-ZINC00167080