MMsINC Database Search


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

MMsINC code: MMs03938893

Type: Neutral
Formula: C₂₀H₁₄O₅S

SMILES:

S(Oc1c2c(Oc3c(cccc3)C2=O)ccc1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H14O5S/c1-13-9-11-14(12-10-13)26(22,23)25-18-8-4-7-17-19(18)20(21)15-5-2-3-6-16(15)24-17/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.922 kcal/mol

Physical Properties
Molecular Weight: 366.393 g/mol	logS: -6.57789	SlogP: 4.09942	Reactive groups: 0

Topological Properties
Globularity: 0.127914	Sterimol/B1: 2.7741	Sterimol/B2: 4.48327	Sterimol/B3: 4.68654
Sterimol/B4: 7.03487	Sterimol/L: 12.6261

Surface and Volume Properties
Accessible surface: 500.557	Positive charged surface: 262.442	Negative charged surface: 238.115	Volume: 316.5
Hydrophobic surface: 413.623	Hydrophilic surface: 86.934

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.