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ASINEX-ZINC00249389

 MMsINC code: MMs00099207
Type: Neutral
Formula: C12H18N2O5S2
SMILES:   S(=O)(=O)(NC(=O)CC(C)C)c1ccc(NS(=O)(=O)C)cc1
InChI:   InChI=1/C12H18N2O5S2/c1-9(2)8-12(15)14-21(18,19)11-6-4-10(5-7-11)13-20(3,16)17/h4-7,9,13H,8H2,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=-2.15787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.417 g/mol  logS: -2.88761  SlogP: 0.9091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810738  Sterimol/B1: 3.12416  Sterimol/B2: 3.44076  Sterimol/B3: 4.18356
  Sterimol/B4: 6.88987  Sterimol/L: 15.7597 
 
 Surface and Volume Properties
  Accessible surface: 539.454  Positive charged surface: 299.953  Negative charged surface: 239.501  Volume: 279.75
  Hydrophobic surface: 311.569  Hydrophilic surface: 227.885
 
 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.