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CHEMBRIDGE-ZINC02170929

 MMsINC code: MMs00703357
Type: Neutral
Formula: C23H30N2O2S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(=O)NCc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C23H30N2O2S/c1-23(2,3)19-12-10-17(11-13-19)16-24-22(27)20(14-15-28-4)25-21(26)18-8-6-5-7-9-18/h5-13,20H,14-16H2,1-4H3,(H,24,27)(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.571 g/mol  logS: -6.68471  SlogP: 4.4184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441293  Sterimol/B1: 3.27378  Sterimol/B2: 3.55443  Sterimol/B3: 4.34007
  Sterimol/B4: 8.24921  Sterimol/L: 20.8582 
 
 Surface and Volume Properties
  Accessible surface: 737.673  Positive charged surface: 442.116  Negative charged surface: 295.557  Volume: 409.125
  Hydrophobic surface: 576.836  Hydrophilic surface: 160.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.