MMsINC Database Search


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MMsINC code: MMs00528701

Type: Neutral
Formula: C₁₆H₁₃NO₅S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(O)=O)cc1)c1ccccc1

InChI:

InChI=1/C16H13NO5S/c1-10-15(16(18)19)13-9-11(7-8-14(13)22-10)17-23(20,21)12-5-3-2-4-6-12/h2-9,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6698 kcal/mol

Physical Properties
Molecular Weight: 331.348 g/mol	logS: -4.77484	SlogP: 3.24022	Reactive groups: 0

Topological Properties
Globularity: 0.215956	Sterimol/B1: 3.31075	Sterimol/B2: 4.15148	Sterimol/B3: 4.95835
Sterimol/B4: 5.44958	Sterimol/L: 13.2678

Surface and Volume Properties
Accessible surface: 542.745	Positive charged surface: 265.747	Negative charged surface: 272.535	Volume: 284
Hydrophobic surface: 360.623	Hydrophilic surface: 182.122

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

MMs00528702
CHEMBLOCK-ZINC01744438