MMsINC Database Search


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

MMsINC code: MMs02223983

Type: Neutral
Formula: C₈H₈O₃S

SMILES:

S(O)(=O)(=O)\C=C\c1ccccc1

InChI:

InChI=1/C8H8O3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H,9,10,11)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.164 kcal/mol

Physical Properties
Molecular Weight: 184.215 g/mol	logS: -1.65156	SlogP: 0.9794	Reactive groups: 0

Topological Properties
Globularity: 0.0264052	Sterimol/B1: 2.7035	Sterimol/B2: 3.22303	Sterimol/B3: 3.52759
Sterimol/B4: 4.17088	Sterimol/L: 12.1877

Surface and Volume Properties
Accessible surface: 366.677	Positive charged surface: 154.479	Negative charged surface: 212.198	Volume: 156.375
Hydrophobic surface: 237.936	Hydrophilic surface: 128.741

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

MMs02223984
NCID-ZINC01561886