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IBS-ZINC04815416

 MMsINC code: MMs01897997
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1cc(nc1/C(=C/Nc1cc(OC)ccc1OC)/C#N)-c1ccc(cc1)C
InChI:   InChI=1/C21H19N3O2S/c1-14-4-6-15(7-5-14)19-13-27-21(24-19)16(11-22)12-23-18-10-17(25-2)8-9-20(18)26-3/h4-10,12-13,23H,1-3H3/b16-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -5.28008  SlogP: 5.1123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174719  Sterimol/B1: 2.28092  Sterimol/B2: 2.53737  Sterimol/B3: 3.53869
  Sterimol/B4: 11.002  Sterimol/L: 17.0267 
 
 Surface and Volume Properties
  Accessible surface: 617.869  Positive charged surface: 357.285  Negative charged surface: 260.584  Volume: 361.75
  Hydrophobic surface: 519.245  Hydrophilic surface: 98.624
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.