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IFLAB-ZINC04355891

 MMsINC code: MMs02046304
Type: Neutral
Formula: C20H20N2OS
SMILES:   S(Cc1cc(ccc1)C)c1nnc(cc1)-c1ccc(OCC)cc1
InChI:   InChI=1/C20H20N2OS/c1-3-23-18-9-7-17(8-10-18)19-11-12-20(22-21-19)24-14-16-6-4-5-15(2)13-16/h4-13H,3,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -6.46681  SlogP: 5.40942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316092  Sterimol/B1: 3.64572  Sterimol/B2: 4.04679  Sterimol/B3: 4.34249
  Sterimol/B4: 5.02738  Sterimol/L: 21.905 
 
 Surface and Volume Properties
  Accessible surface: 640.494  Positive charged surface: 365.996  Negative charged surface: 268.816  Volume: 335.375
  Hydrophobic surface: 534.656  Hydrophilic surface: 105.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.