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ASINEX-ZINC00292515

 MMsINC code: MMs00111076
Type: Neutral
Formula: C11H12N2O2S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(cc1)CC
InChI:   InChI=1/C11H12N2O2S2/c1-2-9-3-5-10(6-4-9)17(14,15)13-11-12-7-8-16-11/h3-8H,2H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=20.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.361 g/mol  logS: -3.50723  SlogP: 2.50627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927926  Sterimol/B1: 3.45271  Sterimol/B2: 3.69165  Sterimol/B3: 4.09734
  Sterimol/B4: 5.77811  Sterimol/L: 13.6471 
 
 Surface and Volume Properties
  Accessible surface: 457.032  Positive charged surface: 251.137  Negative charged surface: 205.896  Volume: 229.125
  Hydrophobic surface: 319.834  Hydrophilic surface: 137.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.