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PUBCHEM-ZINC06136030

 MMsINC code: MMs03556378
Type: Neutral
Formula: C25H29N3O5S2
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(OC)ccc1)c1ccc(S(=O)(=O)N(Cc2ccccc2)
C)cc1
InChI:   InChI=1/C25H29N3O5S2/c1-26(20-21-7-4-3-5-8-21)34(29,30)24-11-13-25(14-12-24)35(31,32)28-17-15-27(16-18-28)22-9-6-10-23(19-22)33-2/h3-14,19H,15-18,20H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.655 g/mol  logS: -4.90087  SlogP: 3.2932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224138  Sterimol/B1: 2.58044  Sterimol/B2: 3.77432  Sterimol/B3: 4.99889
  Sterimol/B4: 7.17151  Sterimol/L: 24.5015 
 
 Surface and Volume Properties
  Accessible surface: 785.204  Positive charged surface: 494.287  Negative charged surface: 290.917  Volume: 467.25
  Hydrophobic surface: 658.228  Hydrophilic surface: 126.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.