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ENAMINE-ZINC03188864

 MMsINC code: MMs01300427
Type: Neutral
Formula: C14H20N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)C1CC1
InChI:   InChI=1/C14H20N2O2S/c17-14(11-3-4-11)15-10-12(13-2-1-9-19-13)16-5-7-18-8-6-16/h1-2,9,11-12H,3-8,10H2,(H,15,17)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=95.9643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.392 g/mol  logS: -1.83591  SlogP: 1.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149099  Sterimol/B1: 2.26895  Sterimol/B2: 3.45883  Sterimol/B3: 4.06334
  Sterimol/B4: 7.65598  Sterimol/L: 14.3396 
 
 Surface and Volume Properties
  Accessible surface: 511.416  Positive charged surface: 335.63  Negative charged surface: 175.786  Volume: 271.375
  Hydrophobic surface: 419.203  Hydrophilic surface: 92.213
 
 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


MMs01300428
ENAMINE-ZINC03188864