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IFLAB-ZINC01135673

 MMsINC code: MMs01983454
Type: Neutral
Formula: C23H21N5O5S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)CCN2C(=O)c3c(cccc3)C2=
O)cc1
InChI:   InChI=1/C23H21N5O5S/c1-14-13-20(25-15(2)24-14)27-34(32,33)17-9-7-16(8-10-17)26-21(29)11-12-28-22(30)18-5-3-4-6-19(18)23(28)31/h3-10,13H,11-12H2,1-2H3,(H,26,29)(H,24,25,27)

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Potential Energy
Epot(MMFF94)=38.4522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.517 g/mol  logS: -4.99472  SlogP: 2.51904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588053  Sterimol/B1: 2.15201  Sterimol/B2: 2.4574  Sterimol/B3: 6.35453
  Sterimol/B4: 8.34172  Sterimol/L: 22.0823 
 
 Surface and Volume Properties
  Accessible surface: 748.891  Positive charged surface: 417.392  Negative charged surface: 331.499  Volume: 418.625
  Hydrophobic surface: 516.683  Hydrophilic surface: 232.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.