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MMsINC code: MMs01708121

Type: Neutral
Formula: C₁₈H₁₅NO₄S

SMILES:

s1c2c(nc1\C=C\c1cc(OC)c(OCC(O)=O)cc1)cccc2

InChI:

InChI=1/C18H15NO4S/c1-22-15-10-12(6-8-14(15)23-11-18(20)21)7-9-17-19-13-4-2-3-5-16(13)24-17/h2-10H,11H2,1H3,(H,20,21)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.13 kcal/mol

Physical Properties
Molecular Weight: 341.387 g/mol	logS: -4.24569	SlogP: 3.9387	Reactive groups: 0

Topological Properties
Globularity: 0.00330534	Sterimol/B1: 2.24933	Sterimol/B2: 2.37371	Sterimol/B3: 2.37748
Sterimol/B4: 8.14619	Sterimol/L: 19.9834

Surface and Volume Properties
Accessible surface: 605.713	Positive charged surface: 348.904	Negative charged surface: 256.808	Volume: 309
Hydrophobic surface: 456.394	Hydrophilic surface: 149.319

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

MMs01708122
ENAMINE-ZINC06876230