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CHEMDIV-ZINC01784852

 MMsINC code: MMs00868238
Type: Neutral
Formula: C17H24N4O2S
SMILES:   s1c2CCCCc2c2c1N=NN(CC(=O)N(CCC)CCC)C2=O
InChI:   InChI=1/C17H24N4O2S/c1-3-9-20(10-4-2)14(22)11-21-17(23)15-12-7-5-6-8-13(12)24-16(15)18-19-21/h3-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.471 g/mol  logS: -3.93308  SlogP: 3.72994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740014  Sterimol/B1: 2.27264  Sterimol/B2: 2.85654  Sterimol/B3: 5.46569
  Sterimol/B4: 8.84075  Sterimol/L: 16.1723 
 
 Surface and Volume Properties
  Accessible surface: 612.183  Positive charged surface: 401.677  Negative charged surface: 210.506  Volume: 333
  Hydrophobic surface: 515.181  Hydrophilic surface: 97.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.