MMsINC Database Search


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

MMsINC code: MMs01431839

Type: Neutral
Formula: C₁₅H₁₄O₅S

SMILES:

S(C)c1ccccc1C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C15H14O5S/c1-18-15(17)12-8-7-10(20-12)9-19-14(16)11-5-3-4-6-13(11)21-2/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0186 kcal/mol

Physical Properties
Molecular Weight: 306.338 g/mol	logS: -4.84213	SlogP: 3.4115	Reactive groups: 0

Topological Properties
Globularity: 0.0724488	Sterimol/B1: 2.51777	Sterimol/B2: 3.51298	Sterimol/B3: 5.39185
Sterimol/B4: 5.64003	Sterimol/L: 17.0585

Surface and Volume Properties
Accessible surface: 557.653	Positive charged surface: 335.565	Negative charged surface: 222.088	Volume: 276.625
Hydrophobic surface: 432.116	Hydrophilic surface: 125.537

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

Ions/Tautomers related molecules: no related molecules available.