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ASINEX-ZINC02842908

 MMsINC code: MMs00279127
Type: Neutral
Formula: C9H9N5O2S3
SMILES:   s1c(nnc1SCC(=O)Nc1sccn1)NC(=O)C
InChI:   InChI=1/C9H9N5O2S3/c1-5(15)11-8-13-14-9(19-8)18-4-6(16)12-7-10-2-3-17-7/h2-3H,4H2,1H3,(H,10,12,16)(H,11,13,15)

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Potential Energy
Epot(MMFF94)=40.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.402 g/mol  logS: -4.62348  SlogP: 1.6838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00416154  Sterimol/B1: 2.37591  Sterimol/B2: 2.512  Sterimol/B3: 2.74736
  Sterimol/B4: 4.88421  Sterimol/L: 19.0053 
 
 Surface and Volume Properties
  Accessible surface: 526.904  Positive charged surface: 270.663  Negative charged surface: 256.241  Volume: 248.5
  Hydrophobic surface: 301.638  Hydrophilic surface: 225.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.