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MMsINC code: MMs00777429

Type: Neutral
Formula: C₂₁H₁₅NO₅S

SMILES:

S1\C(=C/c2ccccc2OCc2ccc(cc2)C(O)=O)\C(=O)N(CC#C)C1=O

InChI:

InChI=1/C21H15NO5S/c1-2-11-22-19(23)18(28-21(22)26)12-16-5-3-4-6-17(16)27-13-14-7-9-15(10-8-14)20(24)25/h1,3-10,12H,11,13H2,(H,24,25)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6751 kcal/mol

Physical Properties
Molecular Weight: 393.419 g/mol	logS: -5.691	SlogP: 3.89971	Reactive groups: 0

Topological Properties
Globularity: 0.0550412	Sterimol/B1: 3.68931	Sterimol/B2: 3.73789	Sterimol/B3: 4.92039
Sterimol/B4: 7.0322	Sterimol/L: 18.9341

Surface and Volume Properties
Accessible surface: 660.036	Positive charged surface: 325.175	Negative charged surface: 334.861	Volume: 352.875
Hydrophobic surface: 428.547	Hydrophilic surface: 231.489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00777430
CHEMBRIDGE-ZINC04694811