MMsINC Database Search


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

MMsINC code: MMs00909695

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C19H20N2O5S/c22-18(20-16-8-4-7-15(12-16)19(23)24)14-6-5-9-17(13-14)27(25,26)21-10-2-1-3-11-21/h4-9,12-13H,1-3,10-11H2,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7218 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -3.99198	SlogP: 2.8117	Reactive groups: 0

Topological Properties
Globularity: 0.0330048	Sterimol/B1: 3.24677	Sterimol/B2: 4.30668	Sterimol/B3: 5.04138
Sterimol/B4: 6.49869	Sterimol/L: 17.4004

Surface and Volume Properties
Accessible surface: 627.324	Positive charged surface: 370.774	Negative charged surface: 256.55	Volume: 346.125
Hydrophobic surface: 439.897	Hydrophilic surface: 187.427

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00909696
CHEMDIV-ZINC03097240