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IFLAB-ZINC04569390

 MMsINC code: MMs02059750
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)c1ccc(cc1)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C22H28N2O3S/c1-15-7-9-19(10-8-15)22(25)23-14-20-6-5-11-24(20)28(26,27)21-17(3)12-16(2)13-18(21)4/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -5.06007  SlogP: 3.50338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748253  Sterimol/B1: 3.88999  Sterimol/B2: 4.01195  Sterimol/B3: 4.34943
  Sterimol/B4: 6.66339  Sterimol/L: 19.1437 
 
 Surface and Volume Properties
  Accessible surface: 671.215  Positive charged surface: 404.249  Negative charged surface: 266.965  Volume: 387.625
  Hydrophobic surface: 597.024  Hydrophilic surface: 74.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.