MMsINC Database Search


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MMsINC code: MMs01430921

Type: Neutral
Formula: C₁₄H₁₂O₄S

SMILES:

s1cccc1C(=O)COC(=O)c1ccc(cc1)CO

InChI:

InChI=1/C14H12O4S/c15-8-10-3-5-11(6-4-10)14(17)18-9-12(16)13-2-1-7-19-13/h1-7,15H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8155 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -3.44355	SlogP: 2.5465	Reactive groups: 0

Topological Properties
Globularity: 0.00864515	Sterimol/B1: 2.38723	Sterimol/B2: 2.8733	Sterimol/B3: 3.05207
Sterimol/B4: 4.85613	Sterimol/L: 17.6419

Surface and Volume Properties
Accessible surface: 508.532	Positive charged surface: 262.215	Negative charged surface: 246.317	Volume: 249
Hydrophobic surface: 369.502	Hydrophilic surface: 139.03

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.