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IBS-ZINC01472948

 MMsINC code: MMs01770313
Type: Neutral
Formula: C26H24N4O5S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1nc(NC(=O)c2ccccc2)c2c(oc(C)c2C
)n1
InChI:   InChI=1/C26H24N4O5S/c1-4-34-25(33)18-10-12-19(13-11-18)27-20(31)14-36-26-29-22(21-15(2)16(3)35-24(21)30-26)28-23(32)17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3,(H,27,31)(H,28,29,30,32)

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Potential Energy
Epot(MMFF94)=105.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.567 g/mol  logS: -9.58119  SlogP: 4.99944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00727072  Sterimol/B1: 2.54203  Sterimol/B2: 3.82351  Sterimol/B3: 6.96862
  Sterimol/B4: 7.61185  Sterimol/L: 25.837 
 
 Surface and Volume Properties
  Accessible surface: 840.62  Positive charged surface: 493.157  Negative charged surface: 340.927  Volume: 459.875
  Hydrophobic surface: 606.838  Hydrophilic surface: 233.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.