MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00004776

Type: Neutral
Formula: C₈H₈O₄S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)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)=34.0794 kcal/mol

Physical Properties
Molecular Weight: 200.214 g/mol	logS: -1.49497	SlogP: 0.7883	Reactive groups: 0

Topological Properties
Globularity: 0.0759346	Sterimol/B1: 2.04493	Sterimol/B2: 3.44846	Sterimol/B3: 3.90577
Sterimol/B4: 4.15823	Sterimol/L: 12.1997

Surface and Volume Properties
Accessible surface: 361.805	Positive charged surface: 175.952	Negative charged surface: 185.852	Volume: 165.25
Hydrophobic surface: 197.846	Hydrophilic surface: 163.959

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00004777
ACROSORGANICS-ZINC00153751