MMsINC Database Search


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MMsINC code: MMs02300229

Type: Neutral
Formula: C₇H₈O₅S

SMILES:

S(O)(=O)(=O)C(O)c1ccccc1O

InChI:

InChI=1/C7H8O5S/c8-6-4-2-1-3-5(6)7(9)13(10,11)12/h1-4,7-9H,(H,10,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7923 kcal/mol

Physical Properties
Molecular Weight: 204.202 g/mol	logS: -0.69523	SlogP: -0.1993	Reactive groups: 0

Topological Properties
Globularity: 0.0923167	Sterimol/B1: 2.54332	Sterimol/B2: 3.04173	Sterimol/B3: 3.58641
Sterimol/B4: 5.88072	Sterimol/L: 11.0416

Surface and Volume Properties
Accessible surface: 353.663	Positive charged surface: 172.665	Negative charged surface: 180.998	Volume: 157.5
Hydrophobic surface: 160.408	Hydrophilic surface: 193.255

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

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Ions/Tautomers related molecules

MMs02300230
NCID-ZINC01663915