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IBS-ZINC04806027

 MMsINC code: MMs01894425
Type: Neutral
Formula: C21H16N2O4S
SMILES:   s1cc(nc1/C(=C\c1cc(OCC)c(O)cc1)/C#N)-c1cc2OCOc2cc1
InChI:   InChI=1/C21H16N2O4S/c1-2-25-19-8-13(3-5-17(19)24)7-15(10-22)21-23-16(11-28-21)14-4-6-18-20(9-14)27-12-26-18/h3-9,11,24H,2,12H2,1H3/b15-7-

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Potential Energy
Epot(MMFF94)=118.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.435 g/mol  logS: -5.08649  SlogP: 4.70728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625173  Sterimol/B1: 3.93544  Sterimol/B2: 4.05647  Sterimol/B3: 4.38367
  Sterimol/B4: 7.9579  Sterimol/L: 19.44 
 
 Surface and Volume Properties
  Accessible surface: 653.214  Positive charged surface: 383.191  Negative charged surface: 270.023  Volume: 355.125
  Hydrophobic surface: 436.305  Hydrophilic surface: 216.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.