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PEAKDALE-ZINC01501827

 MMsINC code: MMs02612420
Type: Neutral
Formula: C22H25N3O5S
SMILES:   S(=O)(=O)(Nc1c2[nH]c(cc2ccc1)C(=O)N1CC(OC(C1)C)C)c1ccc(OC)cc
1
InChI:   InChI=1/C22H25N3O5S/c1-14-12-25(13-15(2)30-14)22(26)20-11-16-5-4-6-19(21(16)23-20)24-31(27,28)18-9-7-17(29-3)8-10-18/h4-11,14-15,23-24H,12-13H2,1-3H3/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.524 g/mol  logS: -4.52596  SlogP: 3.2267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158574  Sterimol/B1: 3.37722  Sterimol/B2: 4.99664  Sterimol/B3: 5.77521
  Sterimol/B4: 6.7635  Sterimol/L: 18.3227 
 
 Surface and Volume Properties
  Accessible surface: 699.317  Positive charged surface: 435.635  Negative charged surface: 258.688  Volume: 400.25
  Hydrophobic surface: 520.4  Hydrophilic surface: 178.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.