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ASINEX-ZINC06680116

MMsINC code: MMs00444010

Type: Neutral
Formula: C16H18N2O5S2
SMILES:   s1c(C)c(S(=O)(=O)Nc2cc(ccc2C)C(O)=O)cc1C(=O)NCC
InChI:   InChI=1/C16H18N2O5S2/c1-4-17-15(19)13-8-14(10(3)24-13)25(22,23)18-12-7-11(16(20)21)6-5-9(12)2/h5-8,18H,4H2,1-3H3,(H,17,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=46.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.461 g/mol  logS: -3.76999  SlogP: 2.61364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165438  Sterimol/B1: 3.15346  Sterimol/B2: 5.91217  Sterimol/B3: 6.07712
  Sterimol/B4: 6.71065  Sterimol/L: 14.778 
 
 Surface and Volume Properties
  Accessible surface: 594.48  Positive charged surface: 319.955  Negative charged surface: 274.526  Volume: 327.375
  Hydrophobic surface: 361.799  Hydrophilic surface: 232.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00444011
ASINEX-ZINC06680116