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IBS-ZINC02115426

 MMsINC code: MMs01788603
Type: Neutral
Formula: C20H28N2O4S
SMILES:   S1C2N(C(C(=O)NCCC(C)C)C1(C)C)C(=O)c1c2ccc(OC)c1OC
InChI:   InChI=1/C20H28N2O4S/c1-11(2)9-10-21-17(23)16-20(3,4)27-19-12-7-8-13(25-5)15(26-6)14(12)18(24)22(16)19/h7-8,11,16,19H,9-10H2,1-6H3,(H,21,23)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.52 g/mol  logS: -5.05604  SlogP: 3.31  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577283  Sterimol/B1: 1.969  Sterimol/B2: 4.41295  Sterimol/B3: 5.18195
  Sterimol/B4: 7.33756  Sterimol/L: 19.3211 
 
 Surface and Volume Properties
  Accessible surface: 660.911  Positive charged surface: 480.131  Negative charged surface: 180.78  Volume: 378.125
  Hydrophobic surface: 494.724  Hydrophilic surface: 166.187
 
 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.