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ENAMINE-ZINC03441253

 MMsINC code: MMs01444213
Type: Neutral
Formula: C21H17N3O2S
SMILES:   s1cc(nc1NC(=O)\C(=C/c1ccc(O)cc1)\C#N)-c1ccc(cc1)CC
InChI:   InChI=1/C21H17N3O2S/c1-2-14-3-7-16(8-4-14)19-13-27-21(23-19)24-20(26)17(12-22)11-15-5-9-18(25)10-6-15/h3-11,13,25H,2H2,1H3,(H,23,24,26)/b17-11+

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Potential Energy
Epot(MMFF94)=89.8964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.452 g/mol  logS: -6.74139  SlogP: 4.62375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00943016  Sterimol/B1: 2.21306  Sterimol/B2: 2.76512  Sterimol/B3: 3.56731
  Sterimol/B4: 6.22826  Sterimol/L: 22.1209 
 
 Surface and Volume Properties
  Accessible surface: 656.356  Positive charged surface: 352.262  Negative charged surface: 304.094  Volume: 352.75
  Hydrophobic surface: 467.191  Hydrophilic surface: 189.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.