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ENAMINE-ZINC06882023

 MMsINC code: MMs01710548
Type: Neutral
Formula: C23H31N3O2S
SMILES:   S(CCC(NC(=O)c1cc(ccc1)C)C(=O)NCc1ccccc1CN(C)C)C
InChI:   InChI=1/C23H31N3O2S/c1-17-8-7-11-18(14-17)22(27)25-21(12-13-29-4)23(28)24-15-19-9-5-6-10-20(19)16-26(2)3/h5-11,14,21H,12-13,15-16H2,1-4H3,(H,24,28)(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.586 g/mol  logS: -5.0105  SlogP: 3.75732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868996  Sterimol/B1: 3.40294  Sterimol/B2: 4.12262  Sterimol/B3: 5.3208
  Sterimol/B4: 7.71386  Sterimol/L: 19.2867 
 
 Surface and Volume Properties
  Accessible surface: 704.354  Positive charged surface: 455.883  Negative charged surface: 248.471  Volume: 422.75
  Hydrophobic surface: 604.837  Hydrophilic surface: 99.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01710549
ENAMINE-ZINC06882023