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ASINEX-ZINC04866082

 MMsINC code: MMs00389681
Type: Neutral
Formula: C8H9N3OS2
SMILES:   s1ccnc1\N=C\1/SCC(=O)N/1CC
InChI:   InChI=1/C8H9N3OS2/c1-2-11-6(12)5-14-8(11)10-7-9-3-4-13-7/h3-4H,2,5H2,1H3/b10-8-

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Potential Energy
Epot(MMFF94)=36.0522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.312 g/mol  logS: -2.95832  SlogP: 1.7259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520439  Sterimol/B1: 2.06707  Sterimol/B2: 2.45843  Sterimol/B3: 3.37163
  Sterimol/B4: 6.59938  Sterimol/L: 12.0118 
 
 Surface and Volume Properties
  Accessible surface: 398.863  Positive charged surface: 246.688  Negative charged surface: 152.175  Volume: 191.375
  Hydrophobic surface: 267.889  Hydrophilic surface: 130.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.