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PUBCHEM-ZINC06562660

 MMsINC code: MMs03796638
Type: Neutral
Formula: C17H22N4O2S2
SMILES:   S1\C(=N/c2sccn2)\N(CC=C)C(=O)C1CC(=O)NC1CCCCC1
InChI:   InChI=1/C17H22N4O2S2/c1-2-9-21-15(23)13(25-17(21)20-16-18-8-10-24-16)11-14(22)19-12-6-4-3-5-7-12/h2,8,10,12-13H,1,3-7,9,11H2,(H,19,22)/b20-17-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=46.2132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.521 g/mol  logS: -4.65297  SlogP: 3.0996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534176  Sterimol/B1: 2.52932  Sterimol/B2: 3.10131  Sterimol/B3: 5.5122
  Sterimol/B4: 8.88085  Sterimol/L: 16.607 
 
 Surface and Volume Properties
  Accessible surface: 636.749  Positive charged surface: 424.766  Negative charged surface: 211.983  Volume: 348.75
  Hydrophobic surface: 459.596  Hydrophilic surface: 177.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.