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ENAMINE-ZINC03171365

 MMsINC code: MMs01294322
Type: Neutral
Formula: C15H24N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)C(C)(C)C
InChI:   InChI=1/C15H24N2O2S/c1-15(2,3)14(18)16-11-12(13-5-4-10-20-13)17-6-8-19-9-7-17/h4-5,10,12H,6-9,11H2,1-3H3,(H,16,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=113.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.435 g/mol  logS: -2.13972  SlogP: 2.3792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155146  Sterimol/B1: 2.43548  Sterimol/B2: 3.00201  Sterimol/B3: 4.91316
  Sterimol/B4: 6.37692  Sterimol/L: 14.3498 
 
 Surface and Volume Properties
  Accessible surface: 524.267  Positive charged surface: 350.977  Negative charged surface: 173.29  Volume: 293.375
  Hydrophobic surface: 438.802  Hydrophilic surface: 85.465
 
 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


MMs01294323
ENAMINE-ZINC03171365