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PUBCHEM-ZINC06458428

 MMsINC code: MMs03744941
Type: Ionized
Formula: C24H30N3O6S+
SMILES:   s1cccc1C1N(CC[NH+]2CCOCC2)C(=O)C(O)=C1C(=O)c1c(C)c([nH]c1C)C
(OCC)=O
InChI:   InChI=1/C24H29N3O6S/c1-4-33-24(31)19-14(2)17(15(3)25-19)21(28)18-20(16-6-5-13-34-16)27(23(30)22(18)29)8-7-26-9-11-32-12-10-26/h5-6,13,20,25,29H,4,7-12H2,1-3H3/p+1/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.585 g/mol  logS: -3.61319  SlogP: 1.45864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161984  Sterimol/B1: 2.3983  Sterimol/B2: 3.39678  Sterimol/B3: 7.18373
  Sterimol/B4: 10.3539  Sterimol/L: 17.3706 
 
 Surface and Volume Properties
  Accessible surface: 736.38  Positive charged surface: 511.781  Negative charged surface: 224.599  Volume: 455.375
  Hydrophobic surface: 523.12  Hydrophilic surface: 213.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03744936
PUBCHEM-ZINC06458428