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ASINEX-ZINC00264670

 MMsINC code: MMs00102693
Type: Neutral
Formula: C16H20N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc2c(cc(OC)cc2)cc1
InChI:   InChI=1/C16H20N2O3S/c1-17-7-9-18(10-8-17)22(19,20)16-6-4-13-11-15(21-2)5-3-14(13)12-16/h3-6,11-12H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -3.27343  SlogP: 1.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560185  Sterimol/B1: 2.24129  Sterimol/B2: 3.07779  Sterimol/B3: 5.53839
  Sterimol/B4: 5.56465  Sterimol/L: 17.6338 
 
 Surface and Volume Properties
  Accessible surface: 541.625  Positive charged surface: 386.616  Negative charged surface: 145.215  Volume: 296.5
  Hydrophobic surface: 474.028  Hydrophilic surface: 67.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00102694
ASINEX-ZINC00264670