MMsINC Database Search


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MMsINC code: MMs01237225

Type: Neutral
Formula: C₁₁H₈O₂S

SMILES:

s1cc(cc1C(O)=O)-c1ccccc1

InChI:

InChI=1/C11H8O2S/c12-11(13)10-6-9(7-14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5113 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -3.58733	SlogP: 3.1133	Reactive groups: 0

Topological Properties
Globularity: 6.09131e-07	Sterimol/B1: 2.18179	Sterimol/B2: 2.18821	Sterimol/B3: 3.50581
Sterimol/B4: 4.74749	Sterimol/L: 13.4519

Surface and Volume Properties
Accessible surface: 396.345	Positive charged surface: 163.104	Negative charged surface: 233.241	Volume: 186.125
Hydrophobic surface: 294.749	Hydrophilic surface: 101.596

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01237226
ENAMINE-ZINC00999042