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PUBCHEM-ZINC00744934

 MMsINC code: MMs02736079
Type: Neutral
Formula: C24H29NO3S
SMILES:   S1CC(N(C(=O)CCc2ccccc2)C1CCc1ccccc1)C(OC(C)C)=O
InChI:   InChI=1/C24H29NO3S/c1-18(2)28-24(27)21-17-29-23(16-14-20-11-7-4-8-12-20)25(21)22(26)15-13-19-9-5-3-6-10-19/h3-12,18,21,23H,13-17H2,1-2H3/t21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.566 g/mol  logS: -5.48359  SlogP: 4.47364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102359  Sterimol/B1: 2.25885  Sterimol/B2: 6.0265  Sterimol/B3: 6.65397
  Sterimol/B4: 6.66769  Sterimol/L: 16.8458 
 
 Surface and Volume Properties
  Accessible surface: 724.624  Positive charged surface: 448.827  Negative charged surface: 275.797  Volume: 413.625
  Hydrophobic surface: 617.27  Hydrophilic surface: 107.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.