MMsINC Database Search


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MMsINC code: MMs00830779

Type: Ionized
Formula: C₁₇H₁₈NO₅S-

SMILES:

S(=O)(=O)(Nc1cc(C(=O)[O-])c(O)cc1)c1cc(ccc1CC)CC

InChI:

InChI=1/C17H19NO5S/c1-3-11-5-6-12(4-2)16(9-11)24(22,23)18-13-7-8-15(19)14(10-13)17(20)21/h5-10,18-19H,3-4H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9749 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -4.57945	SlogP: 1.68124	Reactive groups: 0

Topological Properties
Globularity: 0.344929	Sterimol/B1: 2.57948	Sterimol/B2: 4.77616	Sterimol/B3: 4.88105
Sterimol/B4: 9.53225	Sterimol/L: 11.5824

Surface and Volume Properties
Accessible surface: 543.305	Positive charged surface: 295.71	Negative charged surface: 247.595	Volume: 311.875
Hydrophobic surface: 317.118	Hydrophilic surface: 226.187

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00830778
CHEMDIV-ZINC00073709