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ENAMINE-ZINC06787424

 MMsINC code: MMs01697302
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)CC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C23H24N2O3S/c1-17(18-12-14-21(15-13-18)29(24,27)28)25-23(26)16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,17,22H,16H2,1H3,(H,25,26)(H2,24,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.43858  SlogP: 3.8289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116311  Sterimol/B1: 2.03083  Sterimol/B2: 4.88127  Sterimol/B3: 5.9503
  Sterimol/B4: 7.48902  Sterimol/L: 18.6107 
 
 Surface and Volume Properties
  Accessible surface: 697.119  Positive charged surface: 385.853  Negative charged surface: 311.267  Volume: 387.125
  Hydrophobic surface: 526.254  Hydrophilic surface: 170.865
 
 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


MMs01697303
ENAMINE-ZINC06787424