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CHEMDIV-ZINC04933573

 MMsINC code: MMs00970374
Type: Neutral
Formula: C19H27N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCCCC1C)C)c1cc2CCC(=O)Nc2cc1
InChI:   InChI=1/C19H27N3O4S/c1-13-5-3-4-6-16(13)20-19(24)12-22(2)27(25,26)15-8-9-17-14(11-15)7-10-18(23)21-17/h8-9,11,13,16H,3-7,10,12H2,1-2H3,(H,20,24)(H,21,23)/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.508 g/mol  logS: -3.4118  SlogP: 1.88667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210518  Sterimol/B1: 2.15896  Sterimol/B2: 6.47548  Sterimol/B3: 6.66307
  Sterimol/B4: 6.83185  Sterimol/L: 13.1462 
 
 Surface and Volume Properties
  Accessible surface: 596.199  Positive charged surface: 404.397  Negative charged surface: 191.802  Volume: 363.125
  Hydrophobic surface: 424.641  Hydrophilic surface: 171.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.