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ASINEX-ZINC00895725

 MMsINC code: MMs00211201
Type: Neutral
Formula: C24H25N3O3S
SMILES:   S(=O)(=O)(N(CC(O)Cn1nc(cc1C)C)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H25N3O3S/c1-18-14-19(2)26(25-18)16-23(28)17-27(22-10-4-3-5-11-22)31(29,30)24-13-12-20-8-6-7-9-21(20)15-24/h3-15,23,28H,16-17H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.548 g/mol  logS: -5.54881  SlogP: 4.17594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269762  Sterimol/B1: 2.17426  Sterimol/B2: 2.42356  Sterimol/B3: 7.25281
  Sterimol/B4: 10.2807  Sterimol/L: 13.8609 
 
 Surface and Volume Properties
  Accessible surface: 655.903  Positive charged surface: 370.025  Negative charged surface: 278.599  Volume: 413.375
  Hydrophobic surface: 563.907  Hydrophilic surface: 91.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.