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NCID-ZINC04748294

 MMsINC code: MMs02400257
Type: Neutral
Formula: C28H30N2O5S
SMILES:   S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C28H30N2O5S/c1-34-27(32)24(17-21-11-5-2-6-12-21)29-26(31)25(20-36-19-23-15-9-4-10-16-23)30-28(33)35-18-22-13-7-3-8-14-22/h2-16,24-25H,17-20H2,1H3,(H,29,31)(H,30,33)/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.623 g/mol  logS: -6.77772  SlogP: 4.64807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199931  Sterimol/B1: 2.07686  Sterimol/B2: 7.30111  Sterimol/B3: 8.20622
  Sterimol/B4: 10.686  Sterimol/L: 16.9359 
 
 Surface and Volume Properties
  Accessible surface: 879.64  Positive charged surface: 548.963  Negative charged surface: 330.677  Volume: 489.75
  Hydrophobic surface: 757.684  Hydrophilic surface: 121.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.