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OTAVA-ZINC05234546

 MMsINC code: MMs02589650
Type: Neutral
Formula: C15H17NO3S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc2c(cc(cc2)C)cc1
InChI:   InChI=1/C15H17NO3S/c1-12-2-3-14-11-15(5-4-13(14)10-12)20(17,18)16-6-8-19-9-7-16/h2-5,10-11H,6-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.94172  SlogP: 2.16912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619308  Sterimol/B1: 2.40245  Sterimol/B2: 4.09193  Sterimol/B3: 4.37037
  Sterimol/B4: 4.84097  Sterimol/L: 14.9797 
 
 Surface and Volume Properties
  Accessible surface: 500.83  Positive charged surface: 310.584  Negative charged surface: 179.626  Volume: 267
  Hydrophobic surface: 433.498  Hydrophilic surface: 67.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.