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CHEMBRIDGE-ZINC04140177

 MMsINC code: MMs00763072
Type: Neutral
Formula: C20H19N3S
SMILES:   s1c2c(nc1/C(=C/c1ccc(N(CC)CC)cc1)/C#N)cccc2
InChI:   InChI=1/C20H19N3S/c1-3-23(4-2)17-11-9-15(10-12-17)13-16(14-21)20-22-18-7-5-6-8-19(18)24-20/h5-13H,3-4H2,1-2H3/b16-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.459 g/mol  logS: -5.11788  SlogP: 5.20668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167893  Sterimol/B1: 2.22718  Sterimol/B2: 2.30105  Sterimol/B3: 3.40229
  Sterimol/B4: 6.701  Sterimol/L: 18.5486 
 
 Surface and Volume Properties
  Accessible surface: 604.618  Positive charged surface: 347.594  Negative charged surface: 257.025  Volume: 333.5
  Hydrophobic surface: 463.005  Hydrophilic surface: 141.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.