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NIH-ZINC04039270

 MMsINC code: MMs02528313
Type: Ionized
Formula: C23H28N3O6S+
SMILES:   s1cccc1C\1N(CC[NH+]2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1c(C)c([nH]
c1C)C(OC)=O
InChI:   InChI=1/C23H27N3O6S/c1-13-16(14(2)24-18(13)23(30)31-3)20(27)17-19(15-5-4-12-33-15)26(22(29)21(17)28)7-6-25-8-10-32-11-9-25/h4-5,12,19,24,27H,6-11H2,1-3H3/p+1/b20-17+/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.558 g/mol  logS: -3.28598  SlogP: 0.91194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0753062  Sterimol/B1: 3.40097  Sterimol/B2: 4.35362  Sterimol/B3: 4.98336
  Sterimol/B4: 6.52092  Sterimol/L: 20.5547 
 
 Surface and Volume Properties
  Accessible surface: 736.879  Positive charged surface: 514.005  Negative charged surface: 222.874  Volume: 438.875
  Hydrophobic surface: 550.443  Hydrophilic surface: 186.436
 
 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:


MMs02528304
NIH-ZINC04039270