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IBS-ZINC02118345

 MMsINC code: MMs01789419
Type: Neutral
Formula: C20H26N2O5S
SMILES:   S1C2N(C(C(=O)NCC3OCCC3)C1(C)C)C(=O)c1c2ccc(OC)c1OC
InChI:   InChI=1/C20H26N2O5S/c1-20(2)16(17(23)21-10-11-6-5-9-27-11)22-18(24)14-12(19(22)28-20)7-8-13(25-3)15(14)26-4/h7-8,11,16,19H,5-6,9-10H2,1-4H3,(H,21,23)/t11-,16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.503 g/mol  logS: -4.19164  SlogP: 2.4429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471817  Sterimol/B1: 2.31045  Sterimol/B2: 3.58545  Sterimol/B3: 4.11539
  Sterimol/B4: 9.46382  Sterimol/L: 19.3682 
 
 Surface and Volume Properties
  Accessible surface: 663.724  Positive charged surface: 496.225  Negative charged surface: 167.499  Volume: 374.5
  Hydrophobic surface: 528.961  Hydrophilic surface: 134.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.