MMsINC Database Search


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

MMsINC code: MMs00867109

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

s1c2c(nc1-c1ccc(NC(=O)c3cc(OC)cc(OC)c3)cc1)cccc2

InChI:

InChI=1/C22H18N2O3S/c1-26-17-11-15(12-18(13-17)27-2)21(25)23-16-9-7-14(8-10-16)22-24-19-5-3-4-6-20(19)28-22/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.95 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -6.8264	SlogP: 5.2328	Reactive groups: 0

Topological Properties
Globularity: 0.00941205	Sterimol/B1: 2.38988	Sterimol/B2: 2.43856	Sterimol/B3: 3.38735
Sterimol/B4: 6.91902	Sterimol/L: 21.4388

Surface and Volume Properties
Accessible surface: 668.807	Positive charged surface: 415.203	Negative charged surface: 253.604	Volume: 363.75
Hydrophobic surface: 584.766	Hydrophilic surface: 84.041

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.