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ENAMINE-ZINC06652096

 MMsINC code: MMs01692673
Type: Neutral
Formula: C18H26N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC=1CC(CC(=O)C=1)(C)C
InChI:   InChI=1/C18H26N2O2S/c1-18(2)11-14(10-15(21)12-18)19-13-16(17-4-3-9-23-17)20-5-7-22-8-6-20/h3-4,9-10,16,19H,5-8,11-13H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=103.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.484 g/mol  logS: -3.16903  SlogP: 3.0795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173042  Sterimol/B1: 2.34647  Sterimol/B2: 5.06542  Sterimol/B3: 6.47488
  Sterimol/B4: 6.87859  Sterimol/L: 14.0903 
 
 Surface and Volume Properties
  Accessible surface: 572.91  Positive charged surface: 393.473  Negative charged surface: 179.437  Volume: 329.375
  Hydrophobic surface: 476.713  Hydrophilic surface: 96.197
 
 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


MMs01692674
ENAMINE-ZINC06652096