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CHEMBLOCK-ZINC04593207

 MMsINC code: MMs00559744
Type: Neutral
Formula: C17H19N3O3S
SMILES:   s1c2nc(cc(c2c(-n2cccc2)c1C(=O)NCCO)COC)C
InChI:   InChI=1/C17H19N3O3S/c1-11-9-12(10-23-2)13-14(20-6-3-4-7-20)15(24-17(13)19-11)16(22)18-5-8-21/h3-4,6-7,9,21H,5,8,10H2,1-2H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -3.07886  SlogP: 2.53032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396428  Sterimol/B1: 2.31432  Sterimol/B2: 3.33745  Sterimol/B3: 3.51596
  Sterimol/B4: 10.1451  Sterimol/L: 16.157 
 
 Surface and Volume Properties
  Accessible surface: 585.073  Positive charged surface: 401.168  Negative charged surface: 179.698  Volume: 319.25
  Hydrophobic surface: 466.535  Hydrophilic surface: 118.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.