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KEYORGANICS-ZINC04108970

 MMsINC code: MMs02124334
Type: Neutral
Formula: C14H16FNO2S
SMILES:   S(=O)(=O)(NC1(CCCCC1)C#C)c1ccc(F)cc1
InChI:   InChI=1/C14H16FNO2S/c1-2-14(10-4-3-5-11-14)16-19(17,18)13-8-6-12(15)7-9-13/h1,6-9,16H,3-5,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.351 g/mol  logS: -3.90763  SlogP: 2.44011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203809  Sterimol/B1: 2.27565  Sterimol/B2: 2.75187  Sterimol/B3: 5.39374
  Sterimol/B4: 6.20645  Sterimol/L: 12.0655 
 
 Surface and Volume Properties
  Accessible surface: 445.797  Positive charged surface: 250.203  Negative charged surface: 195.594  Volume: 251.5
  Hydrophobic surface: 369.423  Hydrophilic surface: 76.374
 
 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.