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PUBCHEM-ZINC05947001

 MMsINC code: MMs03456270
Type: Neutral
Formula: C20H19N3OS
SMILES:   s1c2c(nc1/C(=C\c1ccc(N(CC)CC)cc1O)/C#N)cccc2
InChI:   InChI=1/C20H19N3OS/c1-3-23(4-2)16-10-9-14(18(24)12-16)11-15(13-21)20-22-17-7-5-6-8-19(17)25-20/h5-12,24H,3-4H2,1-2H3/b15-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -4.75593  SlogP: 4.91228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767127  Sterimol/B1: 2.47927  Sterimol/B2: 3.08867  Sterimol/B3: 3.93671
  Sterimol/B4: 9.86441  Sterimol/L: 14.6405 
 
 Surface and Volume Properties
  Accessible surface: 590.319  Positive charged surface: 342.94  Negative charged surface: 247.379  Volume: 340.5
  Hydrophobic surface: 389.568  Hydrophilic surface: 200.751
 
 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.