MMsINC Database Search


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

MMsINC code: MMs00538952

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(NCC(CC(O)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO4S/c18-16(19)11-14(13-7-3-1-4-8-13)12-17-22(20,21)15-9-5-2-6-10-15/h1-10,14,17H,11-12H2,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0838 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -2.80455	SlogP: 2.2234	Reactive groups: 0

Topological Properties
Globularity: 0.153329	Sterimol/B1: 2.30501	Sterimol/B2: 3.62604	Sterimol/B3: 4.90956
Sterimol/B4: 7.3628	Sterimol/L: 13.7126

Surface and Volume Properties
Accessible surface: 544.81	Positive charged surface: 286.257	Negative charged surface: 258.553	Volume: 288.5
Hydrophobic surface: 385.633	Hydrophilic surface: 159.177

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00538953
CHEMBLOCK-ZINC03626857