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ENAMINE-ZINC06588909

 MMsINC code: MMs01679917
Type: Neutral
Formula: C19H28N2O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C19H28N2O3S/c1-14-6-5-7-18(15(14)2)20-19(22)16-8-10-17(11-9-16)25(23,24)21-12-3-4-13-21/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H,20,22)/t14-,15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.51 g/mol  logS: -4.18508  SlogP: 3.0256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057098  Sterimol/B1: 2.23182  Sterimol/B2: 3.1939  Sterimol/B3: 5.14815
  Sterimol/B4: 6.54563  Sterimol/L: 17.6853 
 
 Surface and Volume Properties
  Accessible surface: 617.768  Positive charged surface: 410.86  Negative charged surface: 206.909  Volume: 351.125
  Hydrophobic surface: 488.68  Hydrophilic surface: 129.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.