MMsINC Database Search


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MMsINC code: MMs00841877

Type: Neutral
Formula: C₁₅H₁₀O₅S

SMILES:

s1cccc1C(=O)c1c2cc(OCC(O)=O)ccc2oc1

InChI:

InChI=1/C15H10O5S/c16-14(17)8-19-9-3-4-12-10(6-9)11(7-20-12)15(18)13-2-1-5-21-13/h1-7H,8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3134 kcal/mol

Physical Properties
Molecular Weight: 302.306 g/mol	logS: -4.75591	SlogP: 3.1887	Reactive groups: 0

Topological Properties
Globularity: 0.00324582	Sterimol/B1: 2.32893	Sterimol/B2: 2.41912	Sterimol/B3: 3.05245
Sterimol/B4: 6.21647	Sterimol/L: 17.4841

Surface and Volume Properties
Accessible surface: 502.338	Positive charged surface: 227.318	Negative charged surface: 270.036	Volume: 256.875
Hydrophobic surface: 347.221	Hydrophilic surface: 155.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00841878
CHEMDIV-ZINC00216187