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NIH-ZINC04100614

 MMsINC code: MMs02531191
Type: Neutral
Formula: C22H25N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1OCC)c1ccc(OC)cc1)c1c(noc1C)C
InChI:   InChI=1/C22H25N3O6S/c1-5-30-20-9-7-6-8-19(20)23-21(26)14-25(17-10-12-18(29-4)13-11-17)32(27,28)22-15(2)24-31-16(22)3/h6-13H,5,14H2,1-4H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.523 g/mol  logS: -4.81983  SlogP: 3.53274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960082  Sterimol/B1: 2.93436  Sterimol/B2: 5.49641  Sterimol/B3: 5.7523
  Sterimol/B4: 7.69287  Sterimol/L: 16.9249 
 
 Surface and Volume Properties
  Accessible surface: 720.912  Positive charged surface: 445.84  Negative charged surface: 275.073  Volume: 414
  Hydrophobic surface: 588.151  Hydrophilic surface: 132.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.