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NCID-ZINC01757854

MMsINC code: MMs02365605

Type: Neutral
Formula: C₆H₆O₄S

SMILES:

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

InChI:

InChI=1/C6H6O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4,7H,(H,8,9,10)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2142 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.176 g/mol	logS: -1.073	SlogP: 0.0732	Reactive groups: 0

Topological Properties
Globularity: 0.0557254	Sterimol/B1: 2.54217	Sterimol/B2: 3.35057	Sterimol/B3: 3.57495
Sterimol/B4: 4.45739	Sterimol/L: 9.95008

Surface and Volume Properties
Accessible surface: 323.244	Positive charged surface: 147.815	Negative charged surface: 175.429	Volume: 134.125
Hydrophobic surface: 164.623	Hydrophilic surface: 158.621

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02365606
NCID-ZINC01757854