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PUBCHEM-ZINC06651589

 MMsINC code: MMs03834483
Type: Neutral
Formula: C11H11N5O2S
SMILES:   S(CC(=O)Nc1ccncc1)c1nc(N)cc(O)n1
InChI:   InChI=1/C11H11N5O2S/c12-8-5-9(17)16-11(15-8)19-6-10(18)14-7-1-3-13-4-2-7/h1-5H,6H2,(H,13,14,18)(H3,12,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.308 g/mol  logS: -2.63062  SlogP: 0.8902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011427  Sterimol/B1: 2.17446  Sterimol/B2: 2.94661  Sterimol/B3: 3.42837
  Sterimol/B4: 4.97575  Sterimol/L: 16.5934 
 
 Surface and Volume Properties
  Accessible surface: 499.159  Positive charged surface: 334.74  Negative charged surface: 164.419  Volume: 237
  Hydrophobic surface: 232.539  Hydrophilic surface: 266.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.