MMsINC Database Search


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MMsINC code: MMs03426313

Type: Neutral
Formula: C₁₇H₁₅NO₅S

SMILES:

S(=O)(=O)(n1cc(c2c1cccc2)C(OC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H15NO5S/c1-22-12-7-9-13(10-8-12)24(20,21)18-11-15(17(19)23-2)14-5-3-4-6-16(14)18/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0511 kcal/mol

Physical Properties
Molecular Weight: 345.375 g/mol	logS: -4.04785	SlogP: 2.6735	Reactive groups: 0

Topological Properties
Globularity: 0.122817	Sterimol/B1: 2.11613	Sterimol/B2: 3.5983	Sterimol/B3: 6.45874
Sterimol/B4: 7.42158	Sterimol/L: 15.9363

Surface and Volume Properties
Accessible surface: 564.598	Positive charged surface: 331.019	Negative charged surface: 227.899	Volume: 304.625
Hydrophobic surface: 446.341	Hydrophilic surface: 118.257

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.