MMsINC Database Search


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

MMsINC code: MMs02520163

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(NCCC(O)=O)c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C16H17NO5S/c1-12-4-2-3-5-15(12)22-13-6-8-14(9-7-13)23(20,21)17-11-10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2736 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.0438	SlogP: 2.54032	Reactive groups: 0

Topological Properties
Globularity: 0.0551901	Sterimol/B1: 2.18865	Sterimol/B2: 3.10984	Sterimol/B3: 4.00349
Sterimol/B4: 7.56434	Sterimol/L: 17.1989

Surface and Volume Properties
Accessible surface: 577.927	Positive charged surface: 323.799	Negative charged surface: 254.128	Volume: 299.5
Hydrophobic surface: 396.564	Hydrophilic surface: 181.363

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02520164
NIH-ZINC00074861