MMsINC Database Search


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MMsINC code: MMs02260760

Type: Neutral
Formula: C₈H₈O₅S

SMILES:

S(Oc1ccccc1C(O)=O)(=O)(=O)C

InChI:

InChI=1/C8H8O5S/c1-14(11,12)13-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8559 kcal/mol

Physical Properties
Molecular Weight: 216.213 g/mol	logS: -1.62775	SlogP: 0.7232	Reactive groups: 0

Topological Properties
Globularity: 0.0702954	Sterimol/B1: 2.73445	Sterimol/B2: 3.10344	Sterimol/B3: 4.36709
Sterimol/B4: 4.8543	Sterimol/L: 9.90098

Surface and Volume Properties
Accessible surface: 363.3	Positive charged surface: 177.546	Negative charged surface: 185.754	Volume: 170
Hydrophobic surface: 211.109	Hydrophilic surface: 152.191

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02260761
NCID-ZINC01609710