MMsINC Database Search


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

MMsINC code: MMs02406379

Type: Neutral
Formula: C₁₄H₈O₁₀S₂

SMILES:

S(O)(=O)(=O)c1ccc2c(c1O)C(=O)c1c(c(O)c(S(O)(=O)=O)cc1)C2=O

InChI:

InChI=1/C14H8O10S2/c15-11-5-1-3-7(25(19,20)21)13(17)9(5)12(16)6-2-4-8(26(22,23)24)14(18)10(6)11/h1-4,17-18H,(H,19,20,21)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6715 kcal/mol

Physical Properties
Molecular Weight: 400.34 g/mol	logS: -3.26124	SlogP: -0.7648	Reactive groups: 0

Topological Properties
Globularity: 0.019647	Sterimol/B1: 2.53305	Sterimol/B2: 3.03662	Sterimol/B3: 3.08064
Sterimol/B4: 6.41602	Sterimol/L: 16.7361

Surface and Volume Properties
Accessible surface: 517.112	Positive charged surface: 223.882	Negative charged surface: 293.23	Volume: 279.375
Hydrophobic surface: 167.002	Hydrophilic surface: 350.11

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 10	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

MMs02406380
NCID-ZINC04792025