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IBS-ZINC02122821

 MMsINC code: MMs01790593
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S1C2N(C(C(=O)NCc3ccccc3)C1(C)C)C(=O)c1c2ccc(OC)c1OC
InChI:   InChI=1/C22H24N2O4S/c1-22(2)18(19(25)23-12-13-8-6-5-7-9-13)24-20(26)16-14(21(24)29-22)10-11-15(27-3)17(16)28-4/h5-11,18,21H,12H2,1-4H3,(H,23,25)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.26452  SlogP: 3.7305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499335  Sterimol/B1: 2.56973  Sterimol/B2: 3.28985  Sterimol/B3: 4.55423
  Sterimol/B4: 8.07272  Sterimol/L: 20.3956 
 
 Surface and Volume Properties
  Accessible surface: 677.425  Positive charged surface: 445.923  Negative charged surface: 231.502  Volume: 386.875
  Hydrophobic surface: 538.396  Hydrophilic surface: 139.029
 
 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.