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IBS-ZINC00500375

 MMsINC code: MMs01740921
Type: Neutral
Formula: C8H11N3OS2
SMILES:   s1ccc(SCC)c1\C=N\NC(=O)N
InChI:   InChI=1/C8H11N3OS2/c1-2-13-6-3-4-14-7(6)5-10-11-8(9)12/h3-5H,2H2,1H3,(H3,9,11,12)/b10-5+

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Potential Energy
Epot(MMFF94)=15.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.328 g/mol  logS: -2.87274  SlogP: 1.8623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00990093  Sterimol/B1: 2.08954  Sterimol/B2: 2.37603  Sterimol/B3: 2.37768
  Sterimol/B4: 7.09034  Sterimol/L: 14.553 
 
 Surface and Volume Properties
  Accessible surface: 443.745  Positive charged surface: 247.513  Negative charged surface: 196.232  Volume: 203.875
  Hydrophobic surface: 227.255  Hydrophilic surface: 216.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.