MMsINC Database Search


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

MMsINC code: MMs02579404

Type: Neutral
Formula: C₂₁H₁₄O₄S

SMILES:

s1cccc1C(=O)COC1=C(Oc2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C21H14O4S/c22-16(18-11-6-12-26-18)13-24-21-19(23)15-9-4-5-10-17(15)25-20(21)14-7-2-1-3-8-14/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.654 kcal/mol

Physical Properties
Molecular Weight: 362.405 g/mol	logS: -6.54082	SlogP: 4.5915	Reactive groups: 1

Topological Properties
Globularity: 0.0904129	Sterimol/B1: 2.34676	Sterimol/B2: 3.73158	Sterimol/B3: 3.97752
Sterimol/B4: 9.06137	Sterimol/L: 16.8196

Surface and Volume Properties
Accessible surface: 607.125	Positive charged surface: 297.92	Negative charged surface: 309.205	Volume: 330.5
Hydrophobic surface: 540.335	Hydrophilic surface: 66.79

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.