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ASINEX-ZINC00050605

 MMsINC code: MMs00064972
Type: Neutral
Formula: C14H17N3O3S2
SMILES:   s1ccnc1NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1
InChI:   InChI=1/C14H17N3O3S2/c1-3-17(4-2)22(19,20)12-7-5-6-11(10-12)13(18)16-14-15-8-9-21-14/h5-10H,3-4H2,1-2H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=39.4536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.44 g/mol  logS: -3.39422  SlogP: 2.4259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500799  Sterimol/B1: 2.42844  Sterimol/B2: 2.53929  Sterimol/B3: 5.24252
  Sterimol/B4: 7.37747  Sterimol/L: 17.3862 
 
 Surface and Volume Properties
  Accessible surface: 551.689  Positive charged surface: 310.24  Negative charged surface: 241.449  Volume: 297.5
  Hydrophobic surface: 387.182  Hydrophilic surface: 164.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.