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IFLAB-ZINC01122024

 MMsINC code: MMs01983361
Type: Neutral
Formula: C18H23N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)C1CCCCC1
InChI:   InChI=1/C18H23N3O3S2/c22-17(13-6-2-1-3-7-13)20-18-19-15-9-8-14(12-16(15)25-18)26(23,24)21-10-4-5-11-21/h8-9,12-13H,1-7,10-11H2,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=34.3756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.532 g/mol  logS: -5.19428  SlogP: 3.5996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529084  Sterimol/B1: 2.38494  Sterimol/B2: 3.7927  Sterimol/B3: 4.68815
  Sterimol/B4: 6.51847  Sterimol/L: 19.1903 
 
 Surface and Volume Properties
  Accessible surface: 641.487  Positive charged surface: 420.968  Negative charged surface: 220.519  Volume: 350.625
  Hydrophobic surface: 518.5  Hydrophilic surface: 122.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.