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ASINEX-ZINC00135651

 MMsINC code: MMs00081043
Type: Neutral
Formula: C14H15N3O2S2
SMILES:   s1c2c(nc1SCC(=O)N1N=C(CC1(O)C)C)cccc2
InChI:   InChI=1/C14H15N3O2S2/c1-9-7-14(2,19)17(16-9)12(18)8-20-13-15-10-5-3-4-6-11(10)21-13/h3-6,19H,7-8H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=58.2956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.425 g/mol  logS: -4.5165  SlogP: 2.7051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221474  Sterimol/B1: 1.99328  Sterimol/B2: 3.21347  Sterimol/B3: 3.3962
  Sterimol/B4: 7.2465  Sterimol/L: 16.5479 
 
 Surface and Volume Properties
  Accessible surface: 556.019  Positive charged surface: 306.525  Negative charged surface: 249.494  Volume: 283.375
  Hydrophobic surface: 391.066  Hydrophilic surface: 164.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.