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PUBCHEM-ZINC00667388

 MMsINC code: MMs02723624
Type: Neutral
Formula: C23H25N3O5S2
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)CN(S(=O)(=O)C)c2c3c(ccc2)cccc3
)cc1
InChI:   InChI=1/C23H25N3O5S2/c1-32(28,29)26(22-10-6-8-18-7-2-3-9-21(18)22)17-23(27)24-19-11-13-20(14-12-19)33(30,31)25-15-4-5-16-25/h2-3,6-14H,4-5,15-17H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.601 g/mol  logS: -5.63869  SlogP: 3.029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056551  Sterimol/B1: 2.4502  Sterimol/B2: 3.74432  Sterimol/B3: 4.92475
  Sterimol/B4: 8.27497  Sterimol/L: 20.6831 
 
 Surface and Volume Properties
  Accessible surface: 729.492  Positive charged surface: 412.925  Negative charged surface: 307.641  Volume: 429.5
  Hydrophobic surface: 583.817  Hydrophilic surface: 145.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.