MMsINC Database Search


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

MMsINC code: MMs02522037

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C16H17NO4S/c1-12-2-7-14(8-3-12)17-22(20,21)15-9-4-13(5-10-15)6-11-16(18)19/h2-5,7-10,17H,6,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2497 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.43343	SlogP: 2.81299	Reactive groups: 0

Topological Properties
Globularity: 0.0950719	Sterimol/B1: 2.07428	Sterimol/B2: 3.79843	Sterimol/B3: 3.88988
Sterimol/B4: 8.76311	Sterimol/L: 16.2554

Surface and Volume Properties
Accessible surface: 551.609	Positive charged surface: 310.339	Negative charged surface: 241.27	Volume: 288.375
Hydrophobic surface: 371.666	Hydrophilic surface: 179.943

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

MMs02522038
NIH-ZINC00613664