MMsINC Database Search


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MMsINC code: MMs02786233

Type: Neutral
Formula: C₁₉H₁₅NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C19H15NO5S/c21-19(22)14-6-8-15(9-7-14)20-26(23,24)18-12-10-17(11-13-18)25-16-4-2-1-3-5-16/h1-13,20H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5842 kcal/mol

Physical Properties
Molecular Weight: 369.397 g/mol	logS: -4.79883	SlogP: 3.9779	Reactive groups: 0

Topological Properties
Globularity: 0.10065	Sterimol/B1: 3.16121	Sterimol/B2: 4.53827	Sterimol/B3: 4.66248
Sterimol/B4: 6.76235	Sterimol/L: 16.0171

Surface and Volume Properties
Accessible surface: 590.922	Positive charged surface: 310.761	Negative charged surface: 280.161	Volume: 324.125
Hydrophobic surface: 414.135	Hydrophilic surface: 176.787

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

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Ions/Tautomers related molecules

MMs02786234
PUBCHEM-ZINC01196019