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PUBCHEM-ZINC02855192

 MMsINC code: MMs02940642
Type: Neutral
Formula: C24H24N2O4S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(OCC(=O)Nc1c2c(ccc1)cccc2)=O)C
InChI:   InChI=1/C24H24N2O4S/c1-31-15-14-21(26-23(28)18-9-3-2-4-10-18)24(29)30-16-22(27)25-20-13-7-11-17-8-5-6-12-19(17)20/h2-13,21H,14-16H2,1H3,(H,25,27)(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.532 g/mol  logS: -7.00714  SlogP: 3.8732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370853  Sterimol/B1: 2.30113  Sterimol/B2: 2.52498  Sterimol/B3: 5.18122
  Sterimol/B4: 9.98358  Sterimol/L: 21.4822 
 
 Surface and Volume Properties
  Accessible surface: 771.198  Positive charged surface: 420.14  Negative charged surface: 338.61  Volume: 413.875
  Hydrophobic surface: 635.927  Hydrophilic surface: 135.271
 
 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: no related molecules available.