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ANALYTICONDISCOVERY-ZINC04147949

 MMsINC code: MMs00029213
Type: Neutral
Formula: C26H34N4O7S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C(=O)c1ccc(
N(C)C)cc1)C
InChI:   InChI=1/C26H34N4O7S/c1-28(2)20-10-8-19(9-11-20)25(32)29-14-15-30(38(5,34)35)23(17-29)24(31)27-22(26(33)37-4)16-18-6-12-21(36-3)13-7-18/h6-13,22-23H,14-17H2,1-5H3,(H,27,31)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.645 g/mol  logS: -3.8458  SlogP: 0.74767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169187  Sterimol/B1: 3.17445  Sterimol/B2: 6.98467  Sterimol/B3: 7.30068
  Sterimol/B4: 7.58795  Sterimol/L: 18.093 
 
 Surface and Volume Properties
  Accessible surface: 788.291  Positive charged surface: 584.66  Negative charged surface: 203.631  Volume: 503.375
  Hydrophobic surface: 671.502  Hydrophilic surface: 116.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.