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ASINEX-ZINC04980126

 MMsINC code: MMs00420847
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S1\C(=N/c2ccccc2CC)\N(CC=C)C(=O)C1CC(=O)NCC
InChI:   InChI=1/C18H23N3O2S/c1-4-11-21-17(23)15(12-16(22)19-6-3)24-18(21)20-14-10-8-7-9-13(14)5-2/h4,7-10,15H,1,5-6,11-12H2,2-3H3,(H,19,22)/b20-18-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.71336  SlogP: 2.89267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126102  Sterimol/B1: 2.7385  Sterimol/B2: 5.24017  Sterimol/B3: 6.22031
  Sterimol/B4: 7.11536  Sterimol/L: 16.045 
 
 Surface and Volume Properties
  Accessible surface: 625.893  Positive charged surface: 406.478  Negative charged surface: 219.415  Volume: 339.875
  Hydrophobic surface: 437.982  Hydrophilic surface: 187.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.