MMsINC Database Search


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MMsINC code: MMs01303964

Type: Neutral
Formula: C₁₁H₈O₄S

SMILES:

s1cccc1C(=O)C=1C(OC(=CC=1O)C)=O

InChI:

InChI=1/C11H8O4S/c1-6-5-7(12)9(11(14)15-6)10(13)8-3-2-4-16-8/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.481 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -3.1419	SlogP: 2.2035	Reactive groups: 1

Topological Properties
Globularity: 0.0782644	Sterimol/B1: 2.55828	Sterimol/B2: 3.01698	Sterimol/B3: 3.56174
Sterimol/B4: 5.15978	Sterimol/L: 13.3693

Surface and Volume Properties
Accessible surface: 413.169	Positive charged surface: 190.264	Negative charged surface: 222.905	Volume: 200.125
Hydrophobic surface: 291.241	Hydrophilic surface: 121.928

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: no related molecules available.