MMsINC Database Search


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

MMsINC code: MMs00048107

Type: Tautomer
Formula: C₁₁H₁₂O₄S

SMILES:

s1cccc1C(=O)\C(=C(/O)\C)\C(OCC)=O

InChI:

InChI=1/C11H12O4S/c1-3-15-11(14)9(7(2)12)10(13)8-5-4-6-16-8/h4-6,12H,3H2,1-2H3/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2104 kcal/mol

Physical Properties
Molecular Weight: 240.279 g/mol	logS: -2.42869	SlogP: 2.3259	Reactive groups: 1

Topological Properties
Globularity: 0.0763722	Sterimol/B1: 2.3059	Sterimol/B2: 4.33129	Sterimol/B3: 4.62592
Sterimol/B4: 7.12834	Sterimol/L: 11.5896

Surface and Volume Properties
Accessible surface: 433.993	Positive charged surface: 235.215	Negative charged surface: 198.778	Volume: 215.375
Hydrophobic surface: 324.657	Hydrophilic surface: 109.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00048103
APOLLO-ZINC00166617