MMsINC Database Search


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MMsINC code: MMs00010954

Type: Ionized
Formula: C₁₀H₆O₇S₂-2

SMILES:

S(=O)(=O)([O-])c1cc2cc(S(=O)(=O)[O-])ccc2cc1O

InChI:

InChI=1/C10H8O7S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8998 kcal/mol

Physical Properties
Molecular Weight: 302.283 g/mol	logS: -3.14399	SlogP: 0.3536	Reactive groups: 0

Topological Properties
Globularity: 0.027597	Sterimol/B1: 2.57211	Sterimol/B2: 3.05272	Sterimol/B3: 3.0734
Sterimol/B4: 6.0687	Sterimol/L: 13.208

Surface and Volume Properties
Accessible surface: 427.519	Positive charged surface: 109.013	Negative charged surface: 308.487	Volume: 209.25
Hydrophobic surface: 172.851	Hydrophilic surface: 254.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 6	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:

Parent related molecule:

MMs00010953
ACROSORGANICS-ZINC01687254