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ENAMINE-ZINC03440473

 MMsINC code: MMs01443737
Type: Neutral
Formula: C7H7F2NS
SMILES:   S(C(F)F)c1ccccc1N
InChI:   InChI=1/C7H7F2NS/c8-7(9)11-6-4-2-1-3-5(6)10/h1-4,7H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.202 g/mol  logS: -2.21103  SlogP: 3.0034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317914  Sterimol/B1: 2.63697  Sterimol/B2: 2.63915  Sterimol/B3: 3.07418
  Sterimol/B4: 5.55733  Sterimol/L: 10.0848 
 
 Surface and Volume Properties
  Accessible surface: 326.047  Positive charged surface: 157.004  Negative charged surface: 169.043  Volume: 144.875
  Hydrophobic surface: 169.729  Hydrophilic surface: 156.318
 
 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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Ions/Tautomers related molecules: no related molecules available.