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ASINEX-ZINC02643709

 MMsINC code: MMs00275908
Type: Neutral
Formula: C13H18N2O5S2
SMILES:   S(=O)(=O)(NC(CCSC)C(O)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C13H18N2O5S2/c1-9(16)14-10-3-5-11(6-4-10)22(19,20)15-12(13(17)18)7-8-21-2/h3-6,12,15H,7-8H2,1-2H3,(H,14,16)(H,17,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=38.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.428 g/mol  logS: -2.6218  SlogP: 1.1296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131794  Sterimol/B1: 3.16423  Sterimol/B2: 4.97563  Sterimol/B3: 5.13458
  Sterimol/B4: 6.79654  Sterimol/L: 15.0997 
 
 Surface and Volume Properties
  Accessible surface: 561.179  Positive charged surface: 304.993  Negative charged surface: 256.186  Volume: 298.5
  Hydrophobic surface: 310.071  Hydrophilic surface: 251.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00275909
ASINEX-ZINC02643709