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ENAMINE-ZINC03177313

 MMsINC code: MMs01296278
Type: Neutral
Formula: C9H9N3OS2
SMILES:   s1cc(nc1C)\C(=N/O)\c1scc(n1)C
InChI:   InChI=1/C9H9N3OS2/c1-5-3-15-9(10-5)8(12-13)7-4-14-6(2)11-7/h3-4,13H,1-2H3/b12-8-

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Potential Energy
Epot(MMFF94)=74.7086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.323 g/mol  logS: -1.30259  SlogP: 2.44304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133839  Sterimol/B1: 2.37578  Sterimol/B2: 2.51203  Sterimol/B3: 3.65804
  Sterimol/B4: 5.80496  Sterimol/L: 12.9744 
 
 Surface and Volume Properties
  Accessible surface: 435.029  Positive charged surface: 233.688  Negative charged surface: 201.341  Volume: 207.125
  Hydrophobic surface: 346.925  Hydrophilic surface: 88.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01296279
ENAMINE-ZINC03177313