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CHEMBRIDGE-ZINC00417338

 MMsINC code: MMs00612379
Type: Neutral
Formula: C11H10N6OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nnnn1C)cccc2
InChI:   InChI=1/C11H10N6OS2/c1-17-11(14-15-16-17)19-6-9(18)13-10-12-7-4-2-3-5-8(7)20-10/h2-5H,6H2,1H3,(H,12,13,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.374 g/mol  logS: -4.13589  SlogP: 1.9098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00458204  Sterimol/B1: 2.37466  Sterimol/B2: 2.51287  Sterimol/B3: 2.63388
  Sterimol/B4: 5.38587  Sterimol/L: 17.6639 
 
 Surface and Volume Properties
  Accessible surface: 514.585  Positive charged surface: 273.444  Negative charged surface: 206.242  Volume: 254.625
  Hydrophobic surface: 348.853  Hydrophilic surface: 165.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.