MMsINC Database Search


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

MMsINC code: MMs00236982

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

s1cccc1C(=O)Nc1cc(NC(=O)c2cc(OC)ccc2)c(cc1)C

InChI:

InChI=1/C20H18N2O3S/c1-13-8-9-15(21-20(24)18-7-4-10-26-18)12-17(13)22-19(23)14-5-3-6-16(11-14)25-2/h3-12H,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.391 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.34238	SlogP: 4.56972	Reactive groups: 0

Topological Properties
Globularity: 0.0135351	Sterimol/B1: 2.24937	Sterimol/B2: 2.45432	Sterimol/B3: 3.39683
Sterimol/B4: 10.044	Sterimol/L: 18.5439

Surface and Volume Properties
Accessible surface: 632.189	Positive charged surface: 350.452	Negative charged surface: 281.736	Volume: 339
Hydrophobic surface: 550.955	Hydrophilic surface: 81.234

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.