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ASINEX-ZINC00835613

 MMsINC code: MMs00186569
Type: Neutral
Formula: C23H24N4O5S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)NCc1ncccc1)c1ccccc
1
InChI:   InChI=1/C23H24N4O5S2/c28-23(25-17-19-9-7-8-14-24-19)22-18-26(33(29,30)20-10-3-1-4-11-20)15-16-27(22)34(31,32)21-12-5-2-6-13-21/h1-14,22H,15-18H2,(H,25,28)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=112.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.6 g/mol  logS: -3.99043  SlogP: 1.7282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141222  Sterimol/B1: 2.39021  Sterimol/B2: 4.02214  Sterimol/B3: 5.42035
  Sterimol/B4: 13.4104  Sterimol/L: 15.3805 
 
 Surface and Volume Properties
  Accessible surface: 716.807  Positive charged surface: 413.989  Negative charged surface: 302.818  Volume: 434.625
  Hydrophobic surface: 580.858  Hydrophilic surface: 135.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.