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IBS-ZINC02122567

 MMsINC code: MMs01790534
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S1C2N(C(C(=O)NCCc3ccc(OC)cc3)C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C22H24N2O3S/c1-22(2)18(19(25)23-13-12-14-8-10-15(27-3)11-9-14)24-20(26)16-6-4-5-7-17(16)21(24)28-22/h4-11,18,21H,12-13H2,1-3H3,(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)=119.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -5.27561  SlogP: 3.49797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579697  Sterimol/B1: 2.39576  Sterimol/B2: 2.96296  Sterimol/B3: 4.98035
  Sterimol/B4: 7.79158  Sterimol/L: 20.2422 
 
 Surface and Volume Properties
  Accessible surface: 671.395  Positive charged surface: 411.359  Negative charged surface: 260.037  Volume: 377.75
  Hydrophobic surface: 529.328  Hydrophilic surface: 142.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.