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ASINEX-ZINC04999053

 MMsINC code: MMs00428051
Type: Neutral
Formula: C17H27N3O4S
SMILES:   S(=O)(=O)(N1CC(N(C(=O)N(C)C)C1C(C)C)C)c1ccc(OC)cc1
InChI:   InChI=1/C17H27N3O4S/c1-12(2)16-19(11-13(3)20(16)17(21)18(4)5)25(22,23)15-9-7-14(24-6)8-10-15/h7-10,12-13,16H,11H2,1-6H3/t13-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=81.3432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.486 g/mol  logS: -2.23816  SlogP: 2.0537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121363  Sterimol/B1: 2.17142  Sterimol/B2: 2.9395  Sterimol/B3: 6.57096
  Sterimol/B4: 6.62198  Sterimol/L: 15.6582 
 
 Surface and Volume Properties
  Accessible surface: 569.127  Positive charged surface: 411.028  Negative charged surface: 158.099  Volume: 347.875
  Hydrophobic surface: 448.012  Hydrophilic surface: 121.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.