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IBS-ZINC01060572

 MMsINC code: MMs01760628
Type: Neutral
Formula: C19H18N2O3S
SMILES:   S\1\C(=C\c2cc(OC)ccc2OC)\C(=O)N/C/1=N\c1cc(ccc1)C
InChI:   InChI=1/C19H18N2O3S/c1-12-5-4-6-14(9-12)20-19-21-18(22)17(25-19)11-13-10-15(23-2)7-8-16(13)24-3/h4-11H,1-3H3,(H,20,21,22)/b17-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -5.58397  SlogP: 3.90382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392564  Sterimol/B1: 2.27965  Sterimol/B2: 5.27762  Sterimol/B3: 5.43958
  Sterimol/B4: 6.21817  Sterimol/L: 17.7584 
 
 Surface and Volume Properties
  Accessible surface: 618.84  Positive charged surface: 393.395  Negative charged surface: 225.445  Volume: 329.125
  Hydrophobic surface: 497.69  Hydrophilic surface: 121.15
 
 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.