MMsINC Database Search


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MMsINC code: MMs02626504

Type: Ionized
Formula: C₁₂H₇O₄S-

SMILES:

s1cccc1C(Oc1ccccc1C(=O)[O-])=O

InChI:

InChI=1/C12H8O4S/c13-11(14)8-4-1-2-5-9(8)16-12(15)10-6-3-7-17-10/h1-7H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9633 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -3.53546	SlogP: 1.3308	Reactive groups: 0

Topological Properties
Globularity: 0.0676215	Sterimol/B1: 3.45289	Sterimol/B2: 3.61873	Sterimol/B3: 3.79242
Sterimol/B4: 5.47497	Sterimol/L: 13.6425

Surface and Volume Properties
Accessible surface: 431.357	Positive charged surface: 176.076	Negative charged surface: 255.281	Volume: 212.875
Hydrophobic surface: 326.683	Hydrophilic surface: 104.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02626503
PUBCHEM-ZINC00012508