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MMsINC code: MMs00025165

Type: Neutral
Formula: C₂₁H₁₁NO₅S

SMILES:

S=C=Nc1cc(C(O)=O)c(cc1)C=1c2c(OC3=CC(=O)C=CC=13)cc(O)cc2

InChI:

InChI=1/C21H11NO5S/c23-12-2-5-15-18(8-12)27-19-9-13(24)3-6-16(19)20(15)14-4-1-11(22-10-28)7-17(14)21(25)26/h1-9,23H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.507 kcal/mol

Physical Properties
Molecular Weight: 389.387 g/mol	logS: -6.51919	SlogP: 3.85909	Reactive groups: 1

Topological Properties
Globularity: 0.205059	Sterimol/B1: 3.32241	Sterimol/B2: 4.81657	Sterimol/B3: 6.50147
Sterimol/B4: 7.80853	Sterimol/L: 14.9084

Surface and Volume Properties
Accessible surface: 585.751	Positive charged surface: 281.678	Negative charged surface: 301.271	Volume: 332.125
Hydrophobic surface: 301.303	Hydrophilic surface: 284.448

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00025166
ALFAAESAR-ZINC04901314