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IBS-ZINC00946945

 MMsINC code: MMs01758682
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)COc2cc(C)c(cc2)C(C)C)c
c1
InChI:   InChI=1/C24H28N4O4S/c1-15(2)22-11-8-20(12-16(22)3)32-14-24(29)27-19-6-9-21(10-7-19)33(30,31)28-23-13-17(4)25-18(5)26-23/h6-13,15H,14H2,1-5H3,(H,27,29)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -6.59161  SlogP: 4.34356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408747  Sterimol/B1: 3.73414  Sterimol/B2: 4.00811  Sterimol/B3: 4.78227
  Sterimol/B4: 6.48276  Sterimol/L: 22.2685 
 
 Surface and Volume Properties
  Accessible surface: 776.82  Positive charged surface: 469.555  Negative charged surface: 307.264  Volume: 439.5
  Hydrophobic surface: 573.738  Hydrophilic surface: 203.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.