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CHEMBLOCK-ZINC04575507

 MMsINC code: MMs00557864
Type: Neutral
Formula: C12H10N4OS2
SMILES:   s1c2nc(ccc2c(N)c1C(=O)Nc1sccn1)C
InChI:   InChI=1/C12H10N4OS2/c1-6-2-3-7-8(13)9(19-11(7)15-6)10(17)16-12-14-4-5-18-12/h2-5H,13H2,1H3,(H,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.371 g/mol  logS: -4.02022  SlogP: 2.89572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00314133  Sterimol/B1: 2.18616  Sterimol/B2: 2.43931  Sterimol/B3: 2.51209
  Sterimol/B4: 5.83585  Sterimol/L: 16.6536 
 
 Surface and Volume Properties
  Accessible surface: 482.147  Positive charged surface: 262.199  Negative charged surface: 214.903  Volume: 244
  Hydrophobic surface: 353.277  Hydrophilic surface: 128.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.