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ASINEX-ZINC00279616

 MMsINC code: MMs00106877
Type: Neutral
Formula: C14H17N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(CC)C)cc1
InChI:   InChI=1/C14H17N3O3S2/c1-3-10(2)13(18)16-11-4-6-12(7-5-11)22(19,20)17-14-15-8-9-21-14/h4-10H,3H2,1-2H3,(H,15,17)(H,16,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.44 g/mol  logS: -3.6463  SlogP: 2.9285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500704  Sterimol/B1: 3.4307  Sterimol/B2: 3.44038  Sterimol/B3: 4.83467
  Sterimol/B4: 5.21305  Sterimol/L: 16.8437 
 
 Surface and Volume Properties
  Accessible surface: 559.352  Positive charged surface: 323.781  Negative charged surface: 235.571  Volume: 293.5
  Hydrophobic surface: 368.634  Hydrophilic surface: 190.718
 
 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.