MMsINC Database Search


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MMsINC code: MMs02201755

Type: Neutral
Formula: C₁₅H₁₄O₄S

SMILES:

S(Oc1ccc(OC)cc1)(=O)(=O)\C=C\c1ccccc1

InChI:

InChI=1/C15H14O4S/c1-18-14-7-9-15(10-8-14)19-20(16,17)12-11-13-5-3-2-4-6-13/h2-12H,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2665 kcal/mol

Physical Properties
Molecular Weight: 290.339 g/mol	logS: -3.7492	SlogP: 3.0747	Reactive groups: 0

Topological Properties
Globularity: 0.0252513	Sterimol/B1: 2.10324	Sterimol/B2: 2.95425	Sterimol/B3: 3.2788
Sterimol/B4: 8.1802	Sterimol/L: 14.9407

Surface and Volume Properties
Accessible surface: 515.158	Positive charged surface: 276.088	Negative charged surface: 239.07	Volume: 263.75
Hydrophobic surface: 429.709	Hydrophilic surface: 85.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.