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ASINEX-ZINC03361058

 MMsINC code: MMs00288614
Type: Neutral
Formula: C9H12FNO2S
SMILES:   S(=O)(=O)(NCCC)c1ccc(F)cc1
InChI:   InChI=1/C9H12FNO2S/c1-2-7-11-14(12,13)9-5-3-8(10)4-6-9/h3-6,11H,2,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.859671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.264 g/mol  logS: -2.04682  SlogP: 1.514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128761  Sterimol/B1: 2.77251  Sterimol/B2: 2.90248  Sterimol/B3: 4.50094
  Sterimol/B4: 6.00066  Sterimol/L: 12.3031 
 
 Surface and Volume Properties
  Accessible surface: 405.875  Positive charged surface: 218.754  Negative charged surface: 187.12  Volume: 189.125
  Hydrophobic surface: 299.059  Hydrophilic surface: 106.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.