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ASINEX-ZINC00921706

 MMsINC code: MMs00221472
Type: Neutral
Formula: C24H25N3O3S
SMILES:   S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1N1CCN(CC1)C(=O)C)c1ccccc1
InChI:   InChI=1/C24H25N3O3S/c1-17(28)26-13-15-27(16-14-26)24-21-12-6-8-18-7-5-11-20(22(18)21)23(24)25-31(29,30)19-9-3-2-4-10-19/h2-12,23-25H,13-16H2,1H3/t23-,24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.548 g/mol  logS: -5.11171  SlogP: 3.2692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202616  Sterimol/B1: 2.30143  Sterimol/B2: 3.84035  Sterimol/B3: 4.00632
  Sterimol/B4: 11.2777  Sterimol/L: 13.0453 
 
 Surface and Volume Properties
  Accessible surface: 647.208  Positive charged surface: 378.088  Negative charged surface: 262.903  Volume: 402.625
  Hydrophobic surface: 539.064  Hydrophilic surface: 108.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00221473
ASINEX-ZINC00921706