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AURORAFEINCHEMIE-ZINC03398792

 MMsINC code: MMs00456182
Type: Neutral
Formula: C16H17FN2O3S2
SMILES:   s1cccc1CNC(=O)C1N(S(=O)(=O)c2ccccc2F)CCC1
InChI:   InChI=1/C16H17FN2O3S2/c17-13-6-1-2-8-15(13)24(21,22)19-9-3-7-14(19)16(20)18-11-12-5-4-10-23-12/h1-2,4-6,8,10,14H,3,7,9,11H2,(H,18,20)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.453 g/mol  logS: -3.89294  SlogP: 2.6231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839803  Sterimol/B1: 2.46178  Sterimol/B2: 3.30491  Sterimol/B3: 5.3105
  Sterimol/B4: 7.31657  Sterimol/L: 16.4902 
 
 Surface and Volume Properties
  Accessible surface: 582.512  Positive charged surface: 306.715  Negative charged surface: 275.797  Volume: 316
  Hydrophobic surface: 501.735  Hydrophilic surface: 80.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.