MMsINC Database Search


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MMsINC code: MMs02868981

Type: Neutral
Formula: C₁₄H₁₄O₄S

SMILES:

S(Oc1cc(ccc1)C)(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H14O4S/c1-11-4-3-5-13(10-11)18-19(15,16)14-8-6-12(17-2)7-9-14/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3698 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -4.00651	SlogP: 2.77132	Reactive groups: 0

Topological Properties
Globularity: 0.105778	Sterimol/B1: 2.27088	Sterimol/B2: 2.4647	Sterimol/B3: 4.31789
Sterimol/B4: 8.52988	Sterimol/L: 13.1723

Surface and Volume Properties
Accessible surface: 467.997	Positive charged surface: 264.038	Negative charged surface: 203.959	Volume: 250.375
Hydrophobic surface: 387.344	Hydrophilic surface: 80.653

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.