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ASINEX-ZINC00253052

 MMsINC code: MMs00100132
Type: Neutral
Formula: C17H21NO2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C17H21NO2S/c1-11-6-7-13(3)16(10-11)18-21(19,20)17-14(4)8-12(2)9-15(17)5/h6-10,18H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -4.47597  SlogP: 4.0295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320826  Sterimol/B1: 2.1108  Sterimol/B2: 4.09891  Sterimol/B3: 5.05607
  Sterimol/B4: 7.68204  Sterimol/L: 12.178 
 
 Surface and Volume Properties
  Accessible surface: 513.251  Positive charged surface: 294.377  Negative charged surface: 218.874  Volume: 296
  Hydrophobic surface: 451.802  Hydrophilic surface: 61.449
 
 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.