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ENAMINE-ZINC03171333

 MMsINC code: MMs01294305
Type: Neutral
Formula: C14H22N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)C(C)C
InChI:   InChI=1/C14H22N2O2S/c1-11(2)14(17)15-10-12(13-4-3-9-19-13)16-5-7-18-8-6-16/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,15,17)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=104.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.408 g/mol  logS: -1.93795  SlogP: 1.9891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166691  Sterimol/B1: 2.53416  Sterimol/B2: 3.32949  Sterimol/B3: 4.80508
  Sterimol/B4: 6.36618  Sterimol/L: 14.2821 
 
 Surface and Volume Properties
  Accessible surface: 515.262  Positive charged surface: 347.4  Negative charged surface: 167.862  Volume: 276.125
  Hydrophobic surface: 433.623  Hydrophilic surface: 81.639
 
 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


MMs01294306
ENAMINE-ZINC03171333