MMsINC Database Search


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MMsINC code: MMs02222080

Type: Ionized
Formula: C₁₄H₈O₆S-2

SMILES:

S(=O)(=O)(c1c(cccc1C(=O)[O-])C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H10O6S/c15-13(16)10-7-4-8-11(14(17)18)12(10)21(19,20)9-5-2-1-3-6-9/h1-8H,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5706 kcal/mol

Physical Properties
Molecular Weight: 304.278 g/mol	logS: -3.80913	SlogP: -0.7536	Reactive groups: 0

Topological Properties
Globularity: 0.104027	Sterimol/B1: 2.16122	Sterimol/B2: 4.84017	Sterimol/B3: 5.21451
Sterimol/B4: 5.21999	Sterimol/L: 12.86

Surface and Volume Properties
Accessible surface: 450.838	Positive charged surface: 162.249	Negative charged surface: 288.588	Volume: 247.75
Hydrophobic surface: 273.882	Hydrophilic surface: 176.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs02222079
NCID-ZINC01559270