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IBS-ZINC02362013

 MMsINC code: MMs01843480
Type: Neutral
Formula: C13H13ClN4O5S
SMILES:   Clc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChI:   InChI=1/C13H13ClN4O5S/c1-22-10-7-11(23-2)16-12(15-10)17-13(19)18-24(20,21)9-6-4-3-5-8(9)14/h3-7H,1-2H3,(H2,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-47.3776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.789 g/mol  logS: -4.43731  SlogP: 1.6576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13321  Sterimol/B1: 2.56664  Sterimol/B2: 4.04431  Sterimol/B3: 4.8261
  Sterimol/B4: 8.6328  Sterimol/L: 14.5912 
 
 Surface and Volume Properties
  Accessible surface: 566.645  Positive charged surface: 351.561  Negative charged surface: 215.084  Volume: 296.25
  Hydrophobic surface: 395.692  Hydrophilic surface: 170.953
 
 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.