MMsINC Database Search


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

MMsINC code: MMs02300230

Type: Ionized
Formula: C₇H₇O₅S-

SMILES:

S(=O)(=O)([O-])C(O)c1ccccc1O

InChI:

InChI=1/C7H8O5S/c8-6-4-2-1-3-5(6)7(9)13(10,11)12/h1-4,7-9H,(H,10,11,12)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0043 kcal/mol

Physical Properties
Molecular Weight: 203.194 g/mol	logS: -0.76675	SlogP: 0.0238	Reactive groups: 0

Topological Properties
Globularity: 0.0912198	Sterimol/B1: 2.77838	Sterimol/B2: 2.86648	Sterimol/B3: 3.89935
Sterimol/B4: 5.4761	Sterimol/L: 10.887

Surface and Volume Properties
Accessible surface: 337.994	Positive charged surface: 138.553	Negative charged surface: 199.441	Volume: 156
Hydrophobic surface: 172.306	Hydrophilic surface: 165.688

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

search links for this molecule:

Parent related molecule:

MMs02300229
NCID-ZINC01663915