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MMsINC code: MMs01720296

Type: Neutral
Formula: C₁₇H₁₆O₄S

SMILES:

s1c(C)c(cc1C)C(=O)\C=C\c1ccc(OCC(O)=O)cc1

InChI:

InChI=1/C17H16O4S/c1-11-9-15(12(2)22-11)16(18)8-5-13-3-6-14(7-4-13)21-10-17(19)20/h3-9H,10H2,1-2H3,(H,19,20)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.504 kcal/mol

Physical Properties
Molecular Weight: 316.377 g/mol	logS: -4.29026	SlogP: 3.72444	Reactive groups: 1

Topological Properties
Globularity: 0.00627647	Sterimol/B1: 1.969	Sterimol/B2: 2.51217	Sterimol/B3: 2.51356
Sterimol/B4: 8.5683	Sterimol/L: 17.8557

Surface and Volume Properties
Accessible surface: 580.4	Positive charged surface: 300.429	Negative charged surface: 279.971	Volume: 296.75
Hydrophobic surface: 442.975	Hydrophilic surface: 137.425

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

MMs01720297
ENAMINE-ZINC07007726