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ASINEX-ZINC00472571

 MMsINC code: MMs00136601
Type: Neutral
Formula: C13H14N4O2S2
SMILES:   s1c(nnc1SCC(=O)NCc1ccccc1)NC(=O)C
InChI:   InChI=1/C13H14N4O2S2/c1-9(18)15-12-16-17-13(21-12)20-8-11(19)14-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,19)(H,15,16,18)

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Potential Energy
Epot(MMFF94)=41.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.413 g/mol  logS: -5.09615  SlogP: 2.1714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286726  Sterimol/B1: 2.68406  Sterimol/B2: 3.61578  Sterimol/B3: 3.61876
  Sterimol/B4: 5.91899  Sterimol/L: 19.2444 
 
 Surface and Volume Properties
  Accessible surface: 583.951  Positive charged surface: 310.108  Negative charged surface: 273.842  Volume: 282.875
  Hydrophobic surface: 384.486  Hydrophilic surface: 199.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.