MMsINC Database Search


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MMsINC code: MMs02369286

Type: Ionized
Formula: C₈H₈O₆S₂-2

SMILES:

S(=O)(=O)([O-])Cc1ccc(cc1)CS(=O)(=O)[O-]

InChI:

InChI=1/C8H10O6S2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-4H,5-6H2,(H,9,10,11)(H,12,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0224 kcal/mol

Physical Properties
Molecular Weight: 264.278 g/mol	logS: -1.51614	SlogP: 0.3098	Reactive groups: 0

Topological Properties
Globularity: 0.0860543	Sterimol/B1: 2.43523	Sterimol/B2: 2.98118	Sterimol/B3: 3.32108
Sterimol/B4: 4.84425	Sterimol/L: 14.1188

Surface and Volume Properties
Accessible surface: 411.331	Positive charged surface: 151.546	Negative charged surface: 259.785	Volume: 191.125
Hydrophobic surface: 192	Hydrophilic surface: 219.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02369285
NCID-ZINC01764974