MMsINC Database Search


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

MMsINC code: MMs01701977

Type: Neutral
Formula: C₁₆H₁₉NO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)\C=C\c2ccccc2OC)CC1

InChI:

InChI=1/C16H19NO6S/c1-22-14-5-3-2-4-12(14)6-7-16(19)23-10-15(18)17-13-8-9-24(20,21)11-13/h2-7,13H,8-11H2,1H3,(H,17,18)/b7-6+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1758 kcal/mol

Physical Properties
Molecular Weight: 353.395 g/mol	logS: -2.95716	SlogP: 0.5549	Reactive groups: 0

Topological Properties
Globularity: 0.019003	Sterimol/B1: 2.56779	Sterimol/B2: 3.50328	Sterimol/B3: 3.70418
Sterimol/B4: 7.209	Sterimol/L: 19.3073

Surface and Volume Properties
Accessible surface: 620.039	Positive charged surface: 371.63	Negative charged surface: 248.409	Volume: 312.75
Hydrophobic surface: 450.864	Hydrophilic surface: 169.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.