MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03778029

Type: Neutral
Formula: C₂₂H₁₆N₂O₂S

SMILES:

s1c2c(nc1\C=C(/NC(=O)c1ccccc1)\c1ccccc1O)cccc2

InChI:

InChI=1/C22H16N2O2S/c25-19-12-6-4-10-16(19)18(24-22(26)15-8-2-1-3-9-15)14-21-23-17-11-5-7-13-20(17)27-21/h1-14,25H,(H,24,26)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.433 kcal/mol

Physical Properties
Molecular Weight: 372.448 g/mol	logS: -5.79316	SlogP: 4.93	Reactive groups: 0

Topological Properties
Globularity: 0.0452884	Sterimol/B1: 3.3402	Sterimol/B2: 3.84338	Sterimol/B3: 4.49871
Sterimol/B4: 7.04193	Sterimol/L: 18.318

Surface and Volume Properties
Accessible surface: 605.655	Positive charged surface: 340.816	Negative charged surface: 264.839	Volume: 345.5
Hydrophobic surface: 519.326	Hydrophilic surface: 86.329

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.