MMsINC Database Search


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

MMsINC code: MMs02615398

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)COc1ccccc1C(=O)Nc1ncccc1

InChI:

InChI=1/C20H18N2O4S/c1-27(24,25)16-11-9-15(10-12-16)14-26-18-7-3-2-6-17(18)20(23)22-19-8-4-5-13-21-19/h2-13H,14H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.743 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -4.36696	SlogP: 3.5828	Reactive groups: 0

Topological Properties
Globularity: 0.0396046	Sterimol/B1: 3.60634	Sterimol/B2: 3.65546	Sterimol/B3: 5.85529
Sterimol/B4: 8.10728	Sterimol/L: 17.3466

Surface and Volume Properties
Accessible surface: 648.208	Positive charged surface: 370.091	Negative charged surface: 278.117	Volume: 347.5
Hydrophobic surface: 528.561	Hydrophilic surface: 119.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.