MMsINC Database Search


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MMsINC code: MMs02315599

Type: Neutral
Formula: C₈H₈O₅S

SMILES:

S(O)(=O)(=O)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9399 kcal/mol

Physical Properties
Molecular Weight: 216.213 g/mol	logS: -1.37483	SlogP: 0.2299	Reactive groups: 0

Topological Properties
Globularity: 0.240071	Sterimol/B1: 3.20534	Sterimol/B2: 3.77868	Sterimol/B3: 3.7822
Sterimol/B4: 4.41944	Sterimol/L: 10.9599

Surface and Volume Properties
Accessible surface: 372.931	Positive charged surface: 173.747	Negative charged surface: 199.184	Volume: 167.125
Hydrophobic surface: 182.328	Hydrophilic surface: 190.603

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02315600
NCID-ZINC01681752