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ENAMINE-ZINC01478074

 MMsINC code: MMs01241955
Type: Neutral
Formula: C19H18N4OS
SMILES:   Sc1nnc(n1\N=C\c1cccc(CC=C)c1O)-c1ccc(cc1)C
InChI:   InChI=1/C19H18N4OS/c1-3-5-14-6-4-7-16(17(14)24)12-20-23-18(21-22-19(23)25)15-10-8-13(2)9-11-15/h3-4,6-12,24H,1,5H2,2H3,(H,22,25)/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -7.46004  SlogP: 3.85849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154321  Sterimol/B1: 2.05266  Sterimol/B2: 3.9251  Sterimol/B3: 4.64138
  Sterimol/B4: 11.1111  Sterimol/L: 14.2501 
 
 Surface and Volume Properties
  Accessible surface: 618.716  Positive charged surface: 327.008  Negative charged surface: 291.708  Volume: 337
  Hydrophobic surface: 441.272  Hydrophilic surface: 177.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.