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ASINEX-ZINC02989884

 MMsINC code: MMs00282801
Type: Neutral
Formula: C13H13N3O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(OCC)=O)cc1
InChI:   InChI=1/C13H13N3O5S2/c1-2-21-12(18)11(17)15-9-3-5-10(6-4-9)23(19,20)16-13-14-7-8-22-13/h3-8H,2H2,1H3,(H,14,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=60.3889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.395 g/mol  logS: -3.45556  SlogP: 1.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363812  Sterimol/B1: 3.02591  Sterimol/B2: 4.06102  Sterimol/B3: 4.89015
  Sterimol/B4: 5.12506  Sterimol/L: 18.1604 
 
 Surface and Volume Properties
  Accessible surface: 563.038  Positive charged surface: 318.502  Negative charged surface: 244.536  Volume: 289.125
  Hydrophobic surface: 330.894  Hydrophilic surface: 232.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.