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PUBCHEM-ZINC04675216

 MMsINC code: MMs03152339
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1cc(nc1Nc1c2c(ccc1)cccc2)C(=O)N1CCOCC1
InChI:   InChI=1/C18H17N3O2S/c22-17(21-8-10-23-11-9-21)16-12-24-18(20-16)19-15-7-3-5-13-4-1-2-6-14(13)15/h1-7,12H,8-11H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -4.83899  SlogP: 3.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289427  Sterimol/B1: 2.69474  Sterimol/B2: 2.93784  Sterimol/B3: 3.81823
  Sterimol/B4: 7.1138  Sterimol/L: 16.6826 
 
 Surface and Volume Properties
  Accessible surface: 569.806  Positive charged surface: 353.404  Negative charged surface: 205.587  Volume: 310.875
  Hydrophobic surface: 496.391  Hydrophilic surface: 73.415
 
 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.