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ENAMINE-ZINC03258856

 MMsINC code: MMs01335411
Type: Ionized
Formula: C24H23N2O4S+
SMILES:   S1(=O)(=O)c2c(ccc(c2)C(=O)NCC([NH+](C)C)c2ccccc2)C(=O)c2c1cc
cc2
InChI:   InChI=1/C24H22N2O4S/c1-26(2)20(16-8-4-3-5-9-16)15-25-24(28)17-12-13-19-22(14-17)31(29,30)21-11-7-6-10-18(21)23(19)27/h3-14,20H,15H2,1-2H3,(H,25,28)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.524 g/mol  logS: -5.56427  SlogP: 1.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381876  Sterimol/B1: 2.03672  Sterimol/B2: 3.63945  Sterimol/B3: 5.7068
  Sterimol/B4: 6.03847  Sterimol/L: 21.0306 
 
 Surface and Volume Properties
  Accessible surface: 693.486  Positive charged surface: 405.913  Negative charged surface: 287.573  Volume: 405.375
  Hydrophobic surface: 532.239  Hydrophilic surface: 161.247
 
 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:


MMs01335410
ENAMINE-ZINC03258856