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PUBCHEM-ZINC05205601

 MMsINC code: MMs03223854
Type: Neutral
Formula: C11H16N4OS
SMILES:   S(CC(=O)NN=C(CC)CC)c1ncccn1
InChI:   InChI=1/C11H16N4OS/c1-3-9(4-2)14-15-10(16)8-17-11-12-6-5-7-13-11/h5-7H,3-4,8H2,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.342 g/mol  logS: -3.03975  SlogP: 1.8609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323832  Sterimol/B1: 2.10227  Sterimol/B2: 2.50359  Sterimol/B3: 3.89458
  Sterimol/B4: 6.12848  Sterimol/L: 16.8377 
 
 Surface and Volume Properties
  Accessible surface: 510.316  Positive charged surface: 340.872  Negative charged surface: 169.444  Volume: 244.625
  Hydrophobic surface: 345.559  Hydrophilic surface: 164.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.