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PUBCHEM-ZINC01125790

 MMsINC code: MMs02775425
Type: Neutral
Formula: C12H12N6OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nnnn1C)c(ccc2)C
InChI:   InChI=1/C12H12N6OS2/c1-7-4-3-5-8-10(7)14-11(21-8)13-9(19)6-20-12-15-16-17-18(12)2/h3-5H,6H2,1-2H3,(H,13,14,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.401 g/mol  logS: -4.29636  SlogP: 2.21822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00607661  Sterimol/B1: 2.01779  Sterimol/B2: 2.51162  Sterimol/B3: 2.51245
  Sterimol/B4: 6.74978  Sterimol/L: 17.7887 
 
 Surface and Volume Properties
  Accessible surface: 539.302  Positive charged surface: 298.875  Negative charged surface: 206.892  Volume: 273.75
  Hydrophobic surface: 381.431  Hydrophilic surface: 157.871
 
 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.