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NCID-ZINC05544330

 MMsINC code: MMs02473269
Type: Neutral
Formula: C8H5F3O2S
SMILES:   s1cc(cc1)C(=O)CC(=O)C(F)(F)F
InChI:   InChI=1/C8H5F3O2S/c9-8(10,11)7(13)3-6(12)5-1-2-14-4-5/h1-2,4H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.186 g/mol  logS: -2.6398  SlogP: 2.8722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284424  Sterimol/B1: 2.63759  Sterimol/B2: 2.63954  Sterimol/B3: 2.75522
  Sterimol/B4: 4.63542  Sterimol/L: 12.453 
 
 Surface and Volume Properties
  Accessible surface: 368.652  Positive charged surface: 100.931  Negative charged surface: 267.72  Volume: 164.25
  Hydrophobic surface: 196.457  Hydrophilic surface: 172.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02473273
NCID-ZINC05544330


MMs02473270
NCID-ZINC05544330


MMs02473271
NCID-ZINC05544330


MMs02473272
NCID-ZINC05544330