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CHEMBLOCK-ZINC05953753

 MMsINC code: MMs00581136
Type: Neutral
Formula: C17H20N6O2S2
SMILES:   s1c2cc(OCC)ccc2nc1SCc1nc(nc(n1)N)N1CCOCC1
InChI:   InChI=1/C17H20N6O2S2/c1-2-25-11-3-4-12-13(9-11)27-17(19-12)26-10-14-20-15(18)22-16(21-14)23-5-7-24-8-6-23/h3-4,9H,2,5-8,10H2,1H3,(H2,18,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.519 g/mol  logS: -5.87901  SlogP: 2.8575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291799  Sterimol/B1: 3.16106  Sterimol/B2: 4.40631  Sterimol/B3: 5.05686
  Sterimol/B4: 6.67965  Sterimol/L: 21.9363 
 
 Surface and Volume Properties
  Accessible surface: 685.153  Positive charged surface: 480.237  Negative charged surface: 204.917  Volume: 357.875
  Hydrophobic surface: 453.567  Hydrophilic surface: 231.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.