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IFLAB-ZINC04554120

 MMsINC code: MMs02058996
Type: Neutral
Formula: C21H31N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NC1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C21H31N3O4S/c1-16-9-11-19(12-10-16)29(27,28)24-15-5-4-8-18(24)13-14-22-20(25)21(26)23-17-6-2-3-7-17/h9-12,17-18H,2-8,13-15H2,1H3,(H,22,25)(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.562 g/mol  logS: -4.02934  SlogP: 2.10332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450004  Sterimol/B1: 2.23855  Sterimol/B2: 2.67521  Sterimol/B3: 4.91823
  Sterimol/B4: 11.6236  Sterimol/L: 17.8662 
 
 Surface and Volume Properties
  Accessible surface: 713.217  Positive charged surface: 475.533  Negative charged surface: 237.684  Volume: 400.875
  Hydrophobic surface: 576.262  Hydrophilic surface: 136.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.