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PUBCHEM-ZINC06173320

 MMsINC code: MMs03579952
Type: Neutral
Formula: C24H31N4O5S2+
SMILES:   S(CC(=O)N1CCOCC1)c1[n+](c2c([nH]1)cc(S(=O)(=O)N(CC)CC)cc2)-c
1ccccc1OC
InChI:   InChI=1/C24H30N4O5S2/c1-4-27(5-2)35(30,31)18-10-11-20-19(16-18)25-24(28(20)21-8-6-7-9-22(21)32-3)34-17-23(29)26-12-14-33-15-13-26/h6-11,16H,4-5,12-15,17H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.667 g/mol  logS: -6.09762  SlogP: 2.4346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968514  Sterimol/B1: 3.41336  Sterimol/B2: 3.47422  Sterimol/B3: 5.96207
  Sterimol/B4: 11.1717  Sterimol/L: 20.1645 
 
 Surface and Volume Properties
  Accessible surface: 807.594  Positive charged surface: 566.644  Negative charged surface: 240.95  Volume: 474.875
  Hydrophobic surface: 617.291  Hydrophilic surface: 190.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.