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IFLAB-ZINC01192835

 MMsINC code: MMs01983561
Type: Neutral
Formula: C16H20N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc2cc(ccc2cc1)C
InChI:   InChI=1/C16H20N2O2S/c1-13-3-4-14-5-6-16(12-15(14)11-13)21(19,20)18-9-7-17(2)8-10-18/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)=64.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -3.69697  SlogP: 2.08432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582443  Sterimol/B1: 2.42672  Sterimol/B2: 2.859  Sterimol/B3: 4.69205
  Sterimol/B4: 6.79225  Sterimol/L: 15.773 
 
 Surface and Volume Properties
  Accessible surface: 532.627  Positive charged surface: 353.944  Negative charged surface: 168.062  Volume: 288.75
  Hydrophobic surface: 475.971  Hydrophilic surface: 56.656
 
 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


MMs01983562
IFLAB-ZINC01192835