MMsINC Database Search


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

MMsINC code: MMs02368282

Type: Ionized
Formula: C₉H₉O₅S-

SMILES:

S(Oc1ccc(cc1)C(=O)CC)(=O)(=O)[O-]

InChI:

InChI=1/C9H10O5S/c1-2-9(10)7-3-5-8(6-4-7)14-15(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2974 kcal/mol

Physical Properties
Molecular Weight: 229.232 g/mol	logS: -2.15329	SlogP: 1.1183	Reactive groups: 0

Topological Properties
Globularity: 0.0252879	Sterimol/B1: 2.8328	Sterimol/B2: 3.03853	Sterimol/B3: 3.0409
Sterimol/B4: 4.60299	Sterimol/L: 14.1486

Surface and Volume Properties
Accessible surface: 405.703	Positive charged surface: 178.984	Negative charged surface: 226.719	Volume: 188.25
Hydrophobic surface: 222.561	Hydrophilic surface: 183.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 3	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:

Parent related molecule:

MMs02368281
NCID-ZINC01762987