MMsINC Database Search


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MMsINC code: MMs02626503

Type: Neutral
Formula: C₁₂H₈O₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3599 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -3.27501	SlogP: 2.6655	Reactive groups: 0

Topological Properties
Globularity: 0.0622289	Sterimol/B1: 3.33203	Sterimol/B2: 3.60025	Sterimol/B3: 3.92442
Sterimol/B4: 5.84324	Sterimol/L: 13.5617

Surface and Volume Properties
Accessible surface: 437.671	Positive charged surface: 206.987	Negative charged surface: 230.684	Volume: 211.5
Hydrophobic surface: 329.345	Hydrophilic surface: 108.326

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02626504
PUBCHEM-ZINC00012508