MMsINC Database Search


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

MMsINC code: MMs01518381

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)NCC=C)=O

InChI:

InChI=1/C17H18N2O6S/c1-2-9-18-16(20)12-25-17(21)13-5-7-15(8-6-13)26(22,23)19-11-14-4-3-10-24-14/h2-8,10,19H,1,9,11-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8462 kcal/mol

Physical Properties
Molecular Weight: 378.405 g/mol	logS: -3.79286	SlogP: 1.4835	Reactive groups: 0

Topological Properties
Globularity: 0.0433895	Sterimol/B1: 3.49412	Sterimol/B2: 3.84341	Sterimol/B3: 4.15399
Sterimol/B4: 6.21863	Sterimol/L: 21.7789

Surface and Volume Properties
Accessible surface: 666.949	Positive charged surface: 351.823	Negative charged surface: 315.125	Volume: 333.25
Hydrophobic surface: 415.733	Hydrophilic surface: 251.216

Pharmacophoric Properties
Hydrogen bond donors: 2	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.