MMsINC Database Search


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MMsINC code: MMs01388390

Type: Neutral
Formula: C₁₉H₁₅NO₅S

SMILES:

S(=O)(=O)(Nc1ccccc1Oc1ccccc1)c1cc(ccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8777 kcal/mol

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

Topological Properties
Globularity: 0.231402	Sterimol/B1: 3.7103	Sterimol/B2: 4.34734	Sterimol/B3: 6.35718
Sterimol/B4: 6.5274	Sterimol/L: 14.4435

Surface and Volume Properties
Accessible surface: 583.808	Positive charged surface: 304.569	Negative charged surface: 279.239	Volume: 323.625
Hydrophobic surface: 412.718	Hydrophilic surface: 171.09

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

MMs01388391
ENAMINE-ZINC03349137