MMsINC Database Search


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

MMsINC code: MMs02785398

Type: Neutral
Formula: C₂₀H₁₇NO₄S

SMILES:

S(=O)(=O)(\N=C(/Oc1ccc(OC)cc1)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17NO4S/c1-24-17-12-14-18(15-13-17)25-20(16-8-4-2-5-9-16)21-26(22,23)19-10-6-3-7-11-19/h2-15H,1H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.318 kcal/mol

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -5.69104	SlogP: 3.9097	Reactive groups: 0

Topological Properties
Globularity: 0.147433	Sterimol/B1: 2.78415	Sterimol/B2: 3.10375	Sterimol/B3: 4.37001
Sterimol/B4: 9.06583	Sterimol/L: 16.329

Surface and Volume Properties
Accessible surface: 613.378	Positive charged surface: 359.243	Negative charged surface: 254.136	Volume: 337.75
Hydrophobic surface: 560.612	Hydrophilic surface: 52.766

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.