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PUBCHEM-ZINC06292441

 MMsINC code: MMs03659876
Type: Neutral
Formula: C16H19N3O3S2
SMILES:   s1cc(nc1C1CCN(CC1)C(OCC#C)=O)C(=O)N1CCSC1
InChI:   InChI=1/C16H19N3O3S2/c1-2-8-22-16(21)18-5-3-12(4-6-18)14-17-13(10-24-14)15(20)19-7-9-23-11-19/h1,10,12H,3-9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.478 g/mol  logS: -2.64963  SlogP: 2.23881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722753  Sterimol/B1: 2.39671  Sterimol/B2: 4.701  Sterimol/B3: 5.01709
  Sterimol/B4: 6.508  Sterimol/L: 18.8238 
 
 Surface and Volume Properties
  Accessible surface: 623.176  Positive charged surface: 373.874  Negative charged surface: 249.303  Volume: 329
  Hydrophobic surface: 465.505  Hydrophilic surface: 157.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.