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ENAMINE-ZINC03411025

 MMsINC code: MMs01425742
Type: Neutral
Formula: C22H24N2O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SC(C(=O)c1ccc(cc1)C)C)N(CC)C2=O
InChI:   InChI=1/C22H24N2O2S2/c1-4-24-21(26)18-16-7-5-6-8-17(16)28-20(18)23-22(24)27-14(3)19(25)15-11-9-13(2)10-12-15/h9-12,14H,4-8H2,1-3H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=63.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -7.41471  SlogP: 5.40306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332098  Sterimol/B1: 2.54286  Sterimol/B2: 3.46905  Sterimol/B3: 3.51669
  Sterimol/B4: 9.67862  Sterimol/L: 18.9887 
 
 Surface and Volume Properties
  Accessible surface: 675.361  Positive charged surface: 419.267  Negative charged surface: 256.094  Volume: 390.25
  Hydrophobic surface: 560.595  Hydrophilic surface: 114.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.