MMsINC Database Search


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MMsINC code: MMs00848578

Type: Ionized
Formula: C₁₅H₁₄NO₅S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1cc(ccc1OC)C(=O)[O-]

InChI:

InChI=1/C15H15NO5S/c1-10-3-6-12(7-4-10)16-22(19,20)14-9-11(15(17)18)5-8-13(14)21-2/h3-9,16H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7833 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.80087	SlogP: 1.16792	Reactive groups: 0

Topological Properties
Globularity: 0.31893	Sterimol/B1: 2.51235	Sterimol/B2: 5.3854	Sterimol/B3: 5.93125
Sterimol/B4: 6.38496	Sterimol/L: 12.4385

Surface and Volume Properties
Accessible surface: 513.833	Positive charged surface: 271.123	Negative charged surface: 242.709	Volume: 280.875
Hydrophobic surface: 347.343	Hydrophilic surface: 166.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00848577
CHEMDIV-ZINC00267722