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PUBCHEM-ZINC01661670

 MMsINC code: MMs02818278
Type: Ionized
Formula: C24H29N2O6S+
SMILES:   S(Oc1cc2c(n(C)c(C[NH+]3CCOCC3)c2C(OCC)=O)cc1)(=O)(=O)c1ccc(c
c1)C
InChI:   InChI=1/C24H28N2O6S/c1-4-31-24(27)23-20-15-18(32-33(28,29)19-8-5-17(2)6-9-19)7-10-21(20)25(3)22(23)16-26-11-13-30-14-12-26/h5-10,15H,4,11-14,16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.57 g/mol  logS: -5.14044  SlogP: 2.47182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222685  Sterimol/B1: 2.38806  Sterimol/B2: 3.74064  Sterimol/B3: 5.76298
  Sterimol/B4: 9.15922  Sterimol/L: 16.599 
 
 Surface and Volume Properties
  Accessible surface: 724.917  Positive charged surface: 499.099  Negative charged surface: 221.987  Volume: 438
  Hydrophobic surface: 592.689  Hydrophilic surface: 132.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02818277
PUBCHEM-ZINC01661670