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ASINEX-ZINC01347179

 MMsINC code: MMs00242163
Type: Neutral
Formula: C22H26N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1c(cccc1C)CC)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C22H26N6O3S/c1-3-17-7-4-6-16(2)21(17)24-22(29)18-8-5-13-27(14-18)32(30,31)20-11-9-19(10-12-20)28-15-23-25-26-28/h4,6-7,9-12,15,18H,3,5,8,13-14H2,1-2H3,(H,24,29)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=92.1687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.555 g/mol  logS: -4.10834  SlogP: 2.57249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100599  Sterimol/B1: 3.40716  Sterimol/B2: 3.76584  Sterimol/B3: 5.50756
  Sterimol/B4: 7.80497  Sterimol/L: 17.2716 
 
 Surface and Volume Properties
  Accessible surface: 686.716  Positive charged surface: 375.593  Negative charged surface: 277.18  Volume: 415.75
  Hydrophobic surface: 538.999  Hydrophilic surface: 147.717
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.