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ENAMINE-ZINC03293482

 MMsINC code: MMs01354599
Type: Neutral
Formula: C20H24N2O4S2
SMILES:   s1cc(c2CCC(Cc12)C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C20H24N2O4S2/c1-14-2-7-17-18(13-27-19(17)12-14)20(23)21-15-3-5-16(6-4-15)28(24,25)22-8-10-26-11-9-22/h3-6,13-14H,2,7-12H2,1H3,(H,21,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=81.7889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.554 g/mol  logS: -4.81769  SlogP: 3.14604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323021  Sterimol/B1: 2.58786  Sterimol/B2: 3.4499  Sterimol/B3: 4.304
  Sterimol/B4: 6.333  Sterimol/L: 20.1437 
 
 Surface and Volume Properties
  Accessible surface: 660.946  Positive charged surface: 425.423  Negative charged surface: 235.523  Volume: 373.625
  Hydrophobic surface: 544.583  Hydrophilic surface: 116.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.