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IBS-ZINC00143648

 MMsINC code: MMs01730828
Type: Neutral
Formula: C12H14N4O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NN)C2=O
InChI:   InChI=1/C12H14N4O2S/c13-15-9(17)5-16-6-14-11-10(12(16)18)7-3-1-2-4-8(7)19-11/h6H,1-5,13H2,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.336 g/mol  logS: -3.29405  SlogP: 0.73234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565655  Sterimol/B1: 2.48845  Sterimol/B2: 3.13141  Sterimol/B3: 3.20283
  Sterimol/B4: 6.42287  Sterimol/L: 14.8441 
 
 Surface and Volume Properties
  Accessible surface: 474.812  Positive charged surface: 324.1  Negative charged surface: 150.712  Volume: 244.875
  Hydrophobic surface: 283.471  Hydrophilic surface: 191.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.