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ASINEX-ZINC00917500

 MMsINC code: MMs00219307
Type: Neutral
Formula: C15H19N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(CCC)C)cc1
InChI:   InChI=1/C15H19N3O3S2/c1-3-4-11(2)14(19)17-12-5-7-13(8-6-12)23(20,21)18-15-16-9-10-22-15/h5-11H,3-4H2,1-2H3,(H,16,18)(H,17,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.467 g/mol  logS: -4.16152  SlogP: 3.3186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444293  Sterimol/B1: 3.15673  Sterimol/B2: 4.38696  Sterimol/B3: 4.47327
  Sterimol/B4: 5.49945  Sterimol/L: 18.2472 
 
 Surface and Volume Properties
  Accessible surface: 585.868  Positive charged surface: 350.016  Negative charged surface: 235.852  Volume: 311.625
  Hydrophobic surface: 395.067  Hydrophilic surface: 190.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.