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CHEMDIV-ZINC02921177

 MMsINC code: MMs00891314
Type: Neutral
Formula: C25H25N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C25H25N3O5S/c1-18-6-4-8-20(16-18)26-25(30)22-10-2-3-11-23(22)27-24(29)19-7-5-9-21(17-19)34(31,32)28-12-14-33-15-13-28/h2-11,16-17H,12-15H2,1H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.557 g/mol  logS: -6.00382  SlogP: 3.52052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272699  Sterimol/B1: 2.13853  Sterimol/B2: 3.04767  Sterimol/B3: 4.44852
  Sterimol/B4: 10.9627  Sterimol/L: 20.093 
 
 Surface and Volume Properties
  Accessible surface: 760.335  Positive charged surface: 464.203  Negative charged surface: 296.132  Volume: 432.25
  Hydrophobic surface: 639.014  Hydrophilic surface: 121.321
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.