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PUBCHEM-ZINC00964035

 MMsINC code: MMs02745570
Type: Neutral
Formula: C23H28N2O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1c1ccccc1)C(=O)NCCC(C)C
InChI:   InChI=1/C23H28N2O2S/c1-16(2)13-14-24-21(26)20-15-28-23(19-7-5-4-6-8-19)25(20)22(27)18-11-9-17(3)10-12-18/h4-12,16,20,23H,13-15H2,1-3H3,(H,24,26)/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -6.42028  SlogP: 4.50922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072961  Sterimol/B1: 2.5604  Sterimol/B2: 4.12017  Sterimol/B3: 4.77135
  Sterimol/B4: 8.27905  Sterimol/L: 17.8738 
 
 Surface and Volume Properties
  Accessible surface: 672.412  Positive charged surface: 426.141  Negative charged surface: 246.272  Volume: 393.875
  Hydrophobic surface: 546.503  Hydrophilic surface: 125.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.