MMsINC Database Search


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

MMsINC code: MMs02687840

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C17H19NO5S/c1-22-17(19)13-23-15-7-9-16(10-8-15)24(20,21)18-12-11-14-5-3-2-4-6-14/h2-10,18H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9108 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -3.51078	SlogP: 1.75937	Reactive groups: 1

Topological Properties
Globularity: 0.0589859	Sterimol/B1: 3.59245	Sterimol/B2: 3.65072	Sterimol/B3: 3.84593
Sterimol/B4: 8.76073	Sterimol/L: 17.1521

Surface and Volume Properties
Accessible surface: 614.935	Positive charged surface: 369.36	Negative charged surface: 245.576	Volume: 318.875
Hydrophobic surface: 477.185	Hydrophilic surface: 137.75

Pharmacophoric Properties
Hydrogen bond donors: 1	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.