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CHEMBLOCK-ZINC00029013

 MMsINC code: MMs00485600
Type: Neutral
Formula: C12H12N6O2S
SMILES:   S(CC(=O)NCc1occc1)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C12H12N6O2S/c13-10-9-11(16-6-15-10)18-12(17-9)21-5-8(19)14-4-7-2-1-3-20-7/h1-3,6H,4-5H2,(H,14,19)(H3,13,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.334 g/mol  logS: -4.81926  SlogP: 1.203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208002  Sterimol/B1: 2.99202  Sterimol/B2: 3.42759  Sterimol/B3: 3.50168
  Sterimol/B4: 5.9447  Sterimol/L: 17.6699 
 
 Surface and Volume Properties
  Accessible surface: 546.708  Positive charged surface: 346.076  Negative charged surface: 200.633  Volume: 259.875
  Hydrophobic surface: 249.61  Hydrophilic surface: 297.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.