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ENAMINE-ZINC03392249

 MMsINC code: MMs01414294
Type: Neutral
Formula: C25H28N2O4S2
SMILES:   s1cccc1CC(N(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1)Cc1ccccc1)C
InChI:   InChI=1/C25H28N2O4S2/c1-20(17-23-10-6-16-32-23)27(19-21-7-3-2-4-8-21)25(28)22-9-5-11-24(18-22)33(29,30)26-12-14-31-15-13-26/h2-11,16,18,20H,12-15,17,19H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=284.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.641 g/mol  logS: -5.36121  SlogP: 4.30897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153221  Sterimol/B1: 3.07121  Sterimol/B2: 6.18488  Sterimol/B3: 6.67556
  Sterimol/B4: 7.9971  Sterimol/L: 16.4138 
 
 Surface and Volume Properties
  Accessible surface: 722.687  Positive charged surface: 418.848  Negative charged surface: 303.839  Volume: 443.375
  Hydrophobic surface: 619.622  Hydrophilic surface: 103.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.