MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01720297

Type: Ionized
Formula: C₁₇H₁₅O₄S-

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)/p-1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9067 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.55071	SlogP: 2.38974	Reactive groups: 1

Topological Properties
Globularity: 0.017227	Sterimol/B1: 2.05696	Sterimol/B2: 2.71028	Sterimol/B3: 3.28093
Sterimol/B4: 7.86182	Sterimol/L: 18.0226

Surface and Volume Properties
Accessible surface: 579.287	Positive charged surface: 283.973	Negative charged surface: 295.314	Volume: 296.75
Hydrophobic surface: 443.97	Hydrophilic surface: 135.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01720296
ENAMINE-ZINC07007726