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MAYBRIDGE-ZINC02150501

 MMsINC code: MMs02158723
Type: Neutral
Formula: C9H8FNO2S
SMILES:   S(=O)(=O)(CCC#N)c1ccccc1F
InChI:   InChI=1/C9H8FNO2S/c10-8-4-1-2-5-9(8)14(12,13)7-3-6-11/h1-2,4-5H,3,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.232 g/mol  logS: -2.07984  SlogP: 1.51308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942797  Sterimol/B1: 3.17116  Sterimol/B2: 3.47964  Sterimol/B3: 4.34926
  Sterimol/B4: 4.39932  Sterimol/L: 12.721 
 
 Surface and Volume Properties
  Accessible surface: 390.567  Positive charged surface: 184.221  Negative charged surface: 206.346  Volume: 179.25
  Hydrophobic surface: 251.184  Hydrophilic surface: 139.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.