MMsINC Database Search


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

MMsINC code: MMs02036686

Type: Neutral
Formula: C₁₉H₁₅NO₅S

SMILES:

S1\C(=C/c2ccc(OC)cc2)\C(=O)N(Cc2ccc(cc2)C(O)=O)C1=O

InChI:

InChI=1/C19H15NO5S/c1-25-15-8-4-12(5-9-15)10-16-17(21)20(19(24)26-16)11-13-2-6-14(7-3-13)18(22)23/h2-10H,11H2,1H3,(H,22,23)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0355 kcal/mol

Physical Properties
Molecular Weight: 369.397 g/mol	logS: -4.77235	SlogP: 3.8963	Reactive groups: 0

Topological Properties
Globularity: 0.0752751	Sterimol/B1: 3.06003	Sterimol/B2: 4.19932	Sterimol/B3: 5.06816
Sterimol/B4: 5.46451	Sterimol/L: 18.6405

Surface and Volume Properties
Accessible surface: 602.341	Positive charged surface: 339.183	Negative charged surface: 263.159	Volume: 327.625
Hydrophobic surface: 390.399	Hydrophilic surface: 211.942

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02036687
IFLAB-ZINC04292085