MMsINC Database Search


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

MMsINC code: MMs02618587

Type: Neutral
Formula: C₁₉H₁₆N₂O₅S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)N=C1N1CCOCC1

InChI:

InChI=1/C19H16N2O5S/c22-17-16(27-19(20-17)21-7-9-25-10-8-21)11-14-5-6-15(26-14)12-1-3-13(4-2-12)18(23)24/h1-6,11H,7-10H2,(H,23,24)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7702 kcal/mol

Physical Properties
Molecular Weight: 384.412 g/mol	logS: -5.48707	SlogP: 2.9473	Reactive groups: 0

Topological Properties
Globularity: 0.0153756	Sterimol/B1: 2.89196	Sterimol/B2: 3.14234	Sterimol/B3: 5.10363
Sterimol/B4: 7.17266	Sterimol/L: 17.2614

Surface and Volume Properties
Accessible surface: 619.879	Positive charged surface: 381.586	Negative charged surface: 238.294	Volume: 337.375
Hydrophobic surface: 409.208	Hydrophilic surface: 210.671

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

MMs02618588
PHARMEK-ZINC01235376