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PUBCHEM-ZINC05782468

 MMsINC code: MMs03383935
Type: Neutral
Formula: C13H23N5S
SMILES:   S\C(=N/CCCCCC)\N=C(/n1nc(cc1C)C)\N
InChI:   InChI=1/C13H23N5S/c1-4-5-6-7-8-15-13(19)16-12(14)18-11(3)9-10(2)17-18/h9H,4-8H2,1-3H3,(H3,14,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.428 g/mol  logS: -4.37214  SlogP: 2.52884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170625  Sterimol/B1: 3.67844  Sterimol/B2: 5.08639  Sterimol/B3: 5.21614
  Sterimol/B4: 6.02065  Sterimol/L: 15.326 
 
 Surface and Volume Properties
  Accessible surface: 555.127  Positive charged surface: 390.401  Negative charged surface: 164.725  Volume: 288.875
  Hydrophobic surface: 388.099  Hydrophilic surface: 167.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.