MMsINC Database Search


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

MMsINC code: MMs02299716

Type: Ionized
Formula: C₁₆H₁₆NO₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)\C=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H16NO4S/c1-20-15-10-7-13(11-16(15)21-2)4-3-12-5-8-14(9-6-12)22(17,18)19/h3-11H,1-2H3,(H-,17,18,19)/q-1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.405 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -4.61082	SlogP: 2.8458	Reactive groups: 0

Topological Properties
Globularity: 0.0170719	Sterimol/B1: 2.22777	Sterimol/B2: 2.65847	Sterimol/B3: 3.49393
Sterimol/B4: 7.1976	Sterimol/L: 18.1187

Surface and Volume Properties
Accessible surface: 579.285	Positive charged surface: 345.583	Negative charged surface: 233.702	Volume: 294.625
Hydrophobic surface: 460.433	Hydrophilic surface: 118.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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:

Parent related molecule:

MMs02299715
NCID-ZINC01663215