MMsINC Database Search


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

MMsINC code: MMs00847244

Type: Ionized
Formula: C₁₇H₁₆NO₅S-

SMILES:

S(=O)(=O)(c1ccc(cc1NC(=O)CC)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C17H17NO5S/c1-3-16(19)18-14-10-12(17(20)21)6-9-15(14)24(22,23)13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1161 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -4.46442	SlogP: 1.53982	Reactive groups: 0

Topological Properties
Globularity: 0.117406	Sterimol/B1: 2.55922	Sterimol/B2: 3.39595	Sterimol/B3: 5.25835
Sterimol/B4: 10.1519	Sterimol/L: 15.355

Surface and Volume Properties
Accessible surface: 571.409	Positive charged surface: 289.987	Negative charged surface: 281.421	Volume: 308.25
Hydrophobic surface: 380.26	Hydrophilic surface: 191.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00847243
CHEMDIV-ZINC00259961