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ENAMINE-ZINC03289066

 MMsINC code: MMs01352153
Type: Neutral
Formula: C16H20N2O2S2
SMILES:   s1ccc(C)c1C(=O)NCC(N1CCOCC1)c1sccc1
InChI:   InChI=1/C16H20N2O2S2/c1-12-4-10-22-15(12)16(19)17-11-13(14-3-2-9-21-14)18-5-7-20-8-6-18/h2-4,9-10,13H,5-8,11H2,1H3,(H,17,19)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.48 g/mol  logS: -3.26209  SlogP: 3.01682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101728  Sterimol/B1: 2.95055  Sterimol/B2: 3.24406  Sterimol/B3: 4.48015
  Sterimol/B4: 6.66362  Sterimol/L: 15.1344 
 
 Surface and Volume Properties
  Accessible surface: 559.618  Positive charged surface: 338.643  Negative charged surface: 220.975  Volume: 311.875
  Hydrophobic surface: 518.023  Hydrophilic surface: 41.595
 
 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


MMs01352154
ENAMINE-ZINC03289066