MMsINC Database Search


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MMsINC code: MMs02272341

Type: Neutral
Formula: C₁₀H₈O₄S

SMILES:

S(\C=C\C(O)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C10H8O4S/c11-9(12)5-6-15-8-4-2-1-3-7(8)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5298 kcal/mol

Physical Properties
Molecular Weight: 224.236 g/mol	logS: -2.64409	SlogP: 2.0752	Reactive groups: 0

Topological Properties
Globularity: 0.00107082	Sterimol/B1: 2.1545	Sterimol/B2: 2.27005	Sterimol/B3: 2.88391
Sterimol/B4: 6.35285	Sterimol/L: 13.1914

Surface and Volume Properties
Accessible surface: 409.085	Positive charged surface: 198.159	Negative charged surface: 210.926	Volume: 191.5
Hydrophobic surface: 194.471	Hydrophilic surface: 214.614

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02272342
NCID-ZINC01625705