MMsINC Database Search


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

MMsINC code: MMs00658841

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C23H20N2O2S/c1-15-11-12-22(28-15)20-13-18(17-8-4-5-9-19(17)25-20)23(26)24-14-16-7-3-6-10-21(16)27-2/h3-13H,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8192 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -6.26895	SlogP: 5.47672	Reactive groups: 0

Topological Properties
Globularity: 0.110409	Sterimol/B1: 2.06697	Sterimol/B2: 4.29643	Sterimol/B3: 5.41857
Sterimol/B4: 12.811	Sterimol/L: 15.13

Surface and Volume Properties
Accessible surface: 680.508	Positive charged surface: 398.399	Negative charged surface: 276.516	Volume: 371.875
Hydrophobic surface: 621.891	Hydrophilic surface: 58.617

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.