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ACROSORGANICS-ZINC00056811

 MMsINC code: MMs00003319
Type: Neutral
Formula: C7H5F3NS-
SMILES:   [S-]c1ccc(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/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.184 g/mol  logS: -3.31409  SlogP: 2.5049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314657  Sterimol/B1: 2.33744  Sterimol/B2: 2.76809  Sterimol/B3: 3.0231
  Sterimol/B4: 5.03412  Sterimol/L: 10.4799 
 
 Surface and Volume Properties
  Accessible surface: 331.693  Positive charged surface: 99.8023  Negative charged surface: 231.891  Volume: 146.625
  Hydrophobic surface: 111.572  Hydrophilic surface: 220.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 1  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


MMs00003320
ACROSORGANICS-ZINC00056811