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PUBCHEM-ZINC06075841

 MMsINC code: MMs03528638
Type: Ionized
Formula: C26H29N4O5S2-
SMILES:   S(=O)(=O)(N(C)c1ccc(OCc2nc3cc(S(=O)([O-])=[NH])ccc3n2CCCC)cc
1)c1ccc(cc1)C
InChI:   InChI=1/C26H29N4O5S2/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,(H-,27,31,32)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.673 g/mol  logS: -6.85523  SlogP: 5.05332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045295  Sterimol/B1: 2.83649  Sterimol/B2: 2.95137  Sterimol/B3: 4.98597
  Sterimol/B4: 8.58474  Sterimol/L: 20.4801 
 
 Surface and Volume Properties
  Accessible surface: 765.096  Positive charged surface: 418.52  Negative charged surface: 346.576  Volume: 491.75
  Hydrophobic surface: 551.327  Hydrophilic surface: 213.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs03528637
PUBCHEM-ZINC06075841