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PUBCHEM-ZINC06075841

 MMsINC code: MMs03528637
Type: Neutral
Formula: C26H30N4O5S2
SMILES:   S(=O)(=O)(N(C)c1ccc(OCc2nc3cc(S(=O)(=O)N)ccc3n2CCCC)cc1)c1cc
c(cc1)C
InChI:   InChI=1/C26H30N4O5S2/c1-4-5-16-30-25-15-14-23(36(27,31)32)17-24(25)28-26(30)18-35-21-10-8-20(9-11-21)29(3)37(33,34)22-12-6-19(2)7-13-22/h6-15,17H,4-5,16,18H2,1-3H3,(H2,27,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.681 g/mol  logS: -6.83084  SlogP: 4.72912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393467  Sterimol/B1: 2.32089  Sterimol/B2: 3.86294  Sterimol/B3: 4.3449
  Sterimol/B4: 10.2048  Sterimol/L: 22.7334 
 
 Surface and Volume Properties
  Accessible surface: 851.807  Positive charged surface: 509.349  Negative charged surface: 342.458  Volume: 489.375
  Hydrophobic surface: 612.638  Hydrophilic surface: 239.169
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03528638
PUBCHEM-ZINC06075841