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IBS-ZINC02241866

 MMsINC code: MMs01813617
Type: Neutral
Formula: C24H26N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=O)C=2Oc3c(cc(cc3C)C)C(=O)C=2
)cc1
InChI:   InChI=1/C24H26N2O5S/c1-15-8-10-26(11-9-15)32(29,30)19-6-4-18(5-7-19)25-24(28)22-14-21(27)20-13-16(2)12-17(3)23(20)31-22/h4-7,12-15H,8-11H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.547 g/mol  logS: -6.59434  SlogP: 3.82174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.029386  Sterimol/B1: 3.11032  Sterimol/B2: 4.01555  Sterimol/B3: 5.19001
  Sterimol/B4: 5.91236  Sterimol/L: 22.7108 
 
 Surface and Volume Properties
  Accessible surface: 728.423  Positive charged surface: 444.138  Negative charged surface: 284.285  Volume: 419.25
  Hydrophobic surface: 576.384  Hydrophilic surface: 152.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.