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PUBCHEM-ZINC06173324

 MMsINC code: MMs03579956
Type: Neutral
Formula: C28H33N4O4S2+
SMILES:   S(CC(=O)Nc1cc(cc(c1)C)C)c1[n+](c2c([nH]1)cc(S(=O)(=O)N(CC)CC
)cc2)-c1ccccc1OC
InChI:   InChI=1/C28H32N4O4S2/c1-6-31(7-2)38(34,35)22-12-13-24-23(17-22)30-28(32(24)25-10-8-9-11-26(25)36-5)37-18-27(33)29-21-15-19(3)14-20(4)16-21/h8-17H,6-7,18H2,1-5H3,(H,29,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.728 g/mol  logS: -8.68383  SlogP: 4.83134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714229  Sterimol/B1: 2.83934  Sterimol/B2: 3.23263  Sterimol/B3: 6.29847
  Sterimol/B4: 11.2313  Sterimol/L: 22.2794 
 
 Surface and Volume Properties
  Accessible surface: 893.388  Positive charged surface: 577.738  Negative charged surface: 315.651  Volume: 520.125
  Hydrophobic surface: 702.183  Hydrophilic surface: 191.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: no related molecules available.