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ENAMINE-ZINC03607135

 MMsINC code: MMs01522879
Type: Ionized
Formula: C23H28N3O4S2+
SMILES:   s1cccc1C([NH+](C)C)CNC(=O)c1cc(S(=O)(=O)N(C)c2ccc(OC)cc2)ccc
1
InChI:   InChI=1/C23H27N3O4S2/c1-25(2)21(22-9-6-14-31-22)16-24-23(27)17-7-5-8-20(15-17)32(28,29)26(3)18-10-12-19(30-4)13-11-18/h5-15,21H,16H2,1-4H3,(H,24,27)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.626 g/mol  logS: -4.76688  SlogP: 2.2929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492351  Sterimol/B1: 2.43514  Sterimol/B2: 3.84177  Sterimol/B3: 4.35265
  Sterimol/B4: 7.59282  Sterimol/L: 21.5996 
 
 Surface and Volume Properties
  Accessible surface: 747.97  Positive charged surface: 507.364  Negative charged surface: 240.606  Volume: 449.125
  Hydrophobic surface: 618.371  Hydrophilic surface: 129.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs01522878
ENAMINE-ZINC03607135