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ASINEX-ZINC01363962

 MMsINC code: MMs00247814
Type: Neutral
Formula: C22H24N4O4S2
SMILES:   s1cccc1C(=O)N1CC(CCC1)c1onc(n1)-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C22H24N4O4S2/c27-22(19-6-4-14-31-19)25-11-3-5-17(15-25)21-23-20(24-30-21)16-7-9-18(10-8-16)32(28,29)26-12-1-2-13-26/h4,6-10,14,17H,1-3,5,11-13,15H2/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=96.3851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.59 g/mol  logS: -5.75279  SlogP: 3.6024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482441  Sterimol/B1: 2.44841  Sterimol/B2: 3.77178  Sterimol/B3: 3.78712
  Sterimol/B4: 9.27382  Sterimol/L: 18.6082 
 
 Surface and Volume Properties
  Accessible surface: 741.946  Positive charged surface: 433.378  Negative charged surface: 308.569  Volume: 412.625
  Hydrophobic surface: 601.952  Hydrophilic surface: 139.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.