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PUBCHEM-ZINC06761390

 MMsINC code: MMs03854713
Type: Neutral
Formula: C20H26N2O5S
SMILES:   S1CC(=O)N(CCCCC(NC(=O)C)C(OC)=O)C1c1cc2CCOc2cc1
InChI:   InChI=1/C20H26N2O5S/c1-13(23)21-16(20(25)26-2)5-3-4-9-22-18(24)12-28-19(22)15-6-7-17-14(11-15)8-10-27-17/h6-7,11,16,19H,3-5,8-10,12H2,1-2H3,(H,21,23)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.503 g/mol  logS: -3.87413  SlogP: 2.13897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159224  Sterimol/B1: 2.0956  Sterimol/B2: 4.55131  Sterimol/B3: 6.51016
  Sterimol/B4: 7.16026  Sterimol/L: 17.0933 
 
 Surface and Volume Properties
  Accessible surface: 696.408  Positive charged surface: 494.311  Negative charged surface: 202.097  Volume: 380.375
  Hydrophobic surface: 539.799  Hydrophilic surface: 156.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.