MMsINC Database Search


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MMsINC code: MMs01228735

Type: Neutral
Formula: C₁₅H₁₄O₅S

SMILES:

s1c(C(OC)=O)c(OC(=O)c2ccc(OC)cc2)cc1C

InChI:

InChI=1/C15H14O5S/c1-9-8-12(13(21-9)15(17)19-3)20-14(16)10-4-6-11(18-2)7-5-10/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4016 kcal/mol

Physical Properties
Molecular Weight: 306.338 g/mol	logS: -4.05111	SlogP: 3.07092	Reactive groups: 0

Topological Properties
Globularity: 0.01348	Sterimol/B1: 2.22524	Sterimol/B2: 2.45757	Sterimol/B3: 2.82012
Sterimol/B4: 9.31526	Sterimol/L: 15.7644

Surface and Volume Properties
Accessible surface: 544.473	Positive charged surface: 348.672	Negative charged surface: 195.801	Volume: 273.375
Hydrophobic surface: 471.812	Hydrophilic surface: 72.661

Pharmacophoric Properties
Hydrogen bond donors: 0	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.