MMsINC Database Search


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

MMsINC code: MMs02826959

Type: Neutral
Formula: C₂₀H₁₆O₄S

SMILES:

S(OCc1c2c(c3c(cc2)cccc3)c(c2c1cccc2)C)(O)(=O)=O

InChI:

InChI=1/C20H16O4S/c1-13-15-7-4-5-9-17(15)19(12-24-25(21,22)23)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.096 kcal/mol

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -7.74111	SlogP: 4.47472	Reactive groups: 0

Topological Properties
Globularity: 0.0535284	Sterimol/B1: 2.69541	Sterimol/B2: 3.67964	Sterimol/B3: 4.26214
Sterimol/B4: 8.10409	Sterimol/L: 14.7503

Surface and Volume Properties
Accessible surface: 546.808	Positive charged surface: 245.71	Negative charged surface: 272.419	Volume: 311.25
Hydrophobic surface: 410.606	Hydrophilic surface: 136.202

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02826960
PUBCHEM-ZINC01853337