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ASINEX-ZINC00796777

 MMsINC code: MMs00168041
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(cc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N2O4S/c1-16-5-7-17(8-6-16)14-22-21(24)18-4-3-13-23(15-18)28(25,26)20-11-9-19(27-2)10-12-20/h5-12,18H,3-4,13-15H2,1-2H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.07207  SlogP: 2.98712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417566  Sterimol/B1: 3.77608  Sterimol/B2: 4.51089  Sterimol/B3: 4.52655
  Sterimol/B4: 4.93362  Sterimol/L: 22.3986 
 
 Surface and Volume Properties
  Accessible surface: 696.634  Positive charged surface: 446.085  Negative charged surface: 250.549  Volume: 381.875
  Hydrophobic surface: 589.118  Hydrophilic surface: 107.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.