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PUBCHEM-ZINC03100547

 MMsINC code: MMs02993683
Type: Neutral
Formula: C16H18FNO2S
SMILES:   S(=O)(=O)(NCc1ccccc1C(C)C)c1ccc(F)cc1
InChI:   InChI=1/C16H18FNO2S/c1-12(2)16-6-4-3-5-13(16)11-18-21(19,20)15-9-7-14(17)8-10-15/h3-10,12,18H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.389 g/mol  logS: -4.7901  SlogP: 3.694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155999  Sterimol/B1: 2.32028  Sterimol/B2: 2.77044  Sterimol/B3: 5.73995
  Sterimol/B4: 7.33478  Sterimol/L: 14.1513 
 
 Surface and Volume Properties
  Accessible surface: 522.735  Positive charged surface: 266.066  Negative charged surface: 256.669  Volume: 285.75
  Hydrophobic surface: 407.627  Hydrophilic surface: 115.108
 
 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.