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IFLAB-ZINC04139250

 MMsINC code: MMs02021500
Type: Neutral
Formula: C16H26N2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C(C)(C)C)C
InChI:   InChI=1/C16H26N2O2S/c1-12(17-15(19)16(2,3)4)14(13-6-5-11-21-13)18-7-9-20-10-8-18/h5-6,11-12,14H,7-10H2,1-4H3,(H,17,19)/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.462 g/mol  logS: -2.46693  SlogP: 2.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156202  Sterimol/B1: 2.20348  Sterimol/B2: 3.21613  Sterimol/B3: 4.55272
  Sterimol/B4: 8.42354  Sterimol/L: 13.66 
 
 Surface and Volume Properties
  Accessible surface: 534.864  Positive charged surface: 364.427  Negative charged surface: 170.437  Volume: 311.375
  Hydrophobic surface: 434.029  Hydrophilic surface: 100.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021501
IFLAB-ZINC04139250