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MMsINC code: MMs03649821

Type: Neutral
Formula: C₂₁H₁₅NO₅S

SMILES:

S=CNc1cc(C(O)=O)c(cc1)C1c2c(Oc3c1ccc(O)c3)cc(O)cc2

InChI:

InChI=1/C21H15NO5S/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/h1-10,20,23-24H,(H,22,28)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.568 kcal/mol

Physical Properties
Molecular Weight: 393.419 g/mol	logS: -5.95805	SlogP: 4.451	Reactive groups: 0

Topological Properties
Globularity: 0.282753	Sterimol/B1: 2.55894	Sterimol/B2: 5.58311	Sterimol/B3: 7.16184
Sterimol/B4: 7.27054	Sterimol/L: 14.2323

Surface and Volume Properties
Accessible surface: 590.517	Positive charged surface: 334.643	Negative charged surface: 255.875	Volume: 340.75
Hydrophobic surface: 316.459	Hydrophilic surface: 274.058

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03649822
PUBCHEM-ZINC06269037