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MMsINC code: MMs01850370

Type: Neutral
Formula: C₁₉H₁₃NO₅S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc(cc2C)C(O)=O)\C(=O)N(CC#C)C1=O

InChI:

InChI=1/C19H13NO5S/c1-3-8-20-17(21)16(26-19(20)24)10-13-5-7-15(25-13)14-6-4-12(18(22)23)9-11(14)2/h1,4-7,9-10H,8H2,2H3,(H,22,23)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0936 kcal/mol

Physical Properties
Molecular Weight: 367.381 g/mol	logS: -6.49339	SlogP: 3.62273	Reactive groups: 0

Topological Properties
Globularity: 0.0708048	Sterimol/B1: 2.40353	Sterimol/B2: 3.9429	Sterimol/B3: 6.42371
Sterimol/B4: 6.46672	Sterimol/L: 18.0574

Surface and Volume Properties
Accessible surface: 606.061	Positive charged surface: 294.447	Negative charged surface: 311.614	Volume: 326
Hydrophobic surface: 383.932	Hydrophilic surface: 222.129

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01850371
IBS-ZINC02396202