MMsINC Database Search


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

MMsINC code: MMs00656538

Type: Neutral
Formula: C₂₀H₁₆N₂O₄S

SMILES:

s1cccc1C(=O)Nc1ccc(NC(=O)c2cc(OC(=O)C)ccc2)cc1

InChI:

InChI=1/C20H16N2O4S/c1-13(23)26-17-5-2-4-14(12-17)19(24)21-15-7-9-16(10-8-15)22-20(25)18-6-3-11-27-18/h2-12H,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.181 kcal/mol

Physical Properties
Molecular Weight: 380.424 g/mol	logS: -5.48505	SlogP: 4.178	Reactive groups: 0

Topological Properties
Globularity: 0.0136391	Sterimol/B1: 2.18881	Sterimol/B2: 2.89645	Sterimol/B3: 3.29035
Sterimol/B4: 7.73778	Sterimol/L: 21.6014

Surface and Volume Properties
Accessible surface: 645.309	Positive charged surface: 320.213	Negative charged surface: 325.096	Volume: 344
Hydrophobic surface: 526.096	Hydrophilic surface: 119.213

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.