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CHEMBRIDGE-ZINC04649506

 MMsINC code: MMs00774341
Type: Neutral
Formula: C20H24N2O5S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(=O)NCc1oc(cc1)C(OCC)=O)C
InChI:   InChI=1/C20H24N2O5S/c1-3-26-20(25)17-10-9-15(27-17)13-21-19(24)16(11-12-28-2)22-18(23)14-7-5-4-6-8-14/h4-10,16H,3,11-13H2,1-2H3,(H,21,24)(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.487 g/mol  logS: -5.27856  SlogP: 2.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659501  Sterimol/B1: 2.30029  Sterimol/B2: 5.58472  Sterimol/B3: 6.3337
  Sterimol/B4: 6.55256  Sterimol/L: 20.3054 
 
 Surface and Volume Properties
  Accessible surface: 740.427  Positive charged surface: 440.965  Negative charged surface: 299.463  Volume: 380.125
  Hydrophobic surface: 550.962  Hydrophilic surface: 189.465
 
 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.