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ASINEX-ZINC04668918

 MMsINC code: MMs00358882
Type: Neutral
Formula: C9H9N3OS3
SMILES:   s1ccnc1NC(=O)CSc1scc(n1)C
InChI:   InChI=1/C9H9N3OS3/c1-6-4-15-9(11-6)16-5-7(13)12-8-10-2-3-14-8/h2-4H,5H2,1H3,(H,10,12,13)

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Potential Energy
Epot(MMFF94)=38.1363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.389 g/mol  logS: -3.65884  SlogP: 2.63882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00619349  Sterimol/B1: 2.37742  Sterimol/B2: 2.51222  Sterimol/B3: 2.94195
  Sterimol/B4: 4.22403  Sterimol/L: 16.8396 
 
 Surface and Volume Properties
  Accessible surface: 470.657  Positive charged surface: 242.701  Negative charged surface: 227.956  Volume: 223.625
  Hydrophobic surface: 330.994  Hydrophilic surface: 139.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.