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NCID-ZINC01602212

MMsINC code: MMs02255089

Type: Neutral
Formula: C₆H₆O₃S

SMILES:

s1cccc1C(O)C(O)=O

InChI:

InChI=1/C6H6O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5,7H,(H,8,9)/t5-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9519 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.177 g/mol	logS: -0.95841	SlogP: 0.9616	Reactive groups: 0

Topological Properties
Globularity: 0.183223	Sterimol/B1: 2.84398	Sterimol/B2: 3.01094	Sterimol/B3: 3.09892
Sterimol/B4: 4.09929	Sterimol/L: 9.55321

Surface and Volume Properties
Accessible surface: 314.593	Positive charged surface: 146.612	Negative charged surface: 167.981	Volume: 133.875
Hydrophobic surface: 179.527	Hydrophilic surface: 135.066

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02255090
NCID-ZINC01602212