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ASINEX-ZINC01365367

 MMsINC code: MMs00248528
Type: Neutral
Formula: C21H23N7O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(NC(=O)C)cc1)c1ccc(-n2nnnc2)c
c1
InChI:   InChI=1/C21H23N7O4S/c1-15(29)23-17-4-6-18(7-5-17)24-21(30)16-3-2-12-27(13-16)33(31,32)20-10-8-19(9-11-20)28-14-22-25-26-28/h4-11,14,16H,2-3,12-13H2,1H3,(H,23,29)(H,24,30)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=93.1545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.526 g/mol  logS: -3.48163  SlogP: 1.6601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330044  Sterimol/B1: 3.70316  Sterimol/B2: 3.87959  Sterimol/B3: 4.14212
  Sterimol/B4: 8.21879  Sterimol/L: 22.4466 
 
 Surface and Volume Properties
  Accessible surface: 732.519  Positive charged surface: 400.466  Negative charged surface: 298.544  Volume: 410.75
  Hydrophobic surface: 544.663  Hydrophilic surface: 187.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.