MMsINC Database Search


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MMsINC code: MMs00015638

Type: Neutral
Formula: C₁₉H₁₄O₅S

SMILES:

S1(OC(c2c1cccc2)(c1ccc(O)cc1)c1ccc(O)cc1)(=O)=O

InChI:

InChI=1/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.183 kcal/mol

Physical Properties
Molecular Weight: 354.382 g/mol	logS: -4.71443	SlogP: 3.4201	Reactive groups: 0

Topological Properties
Globularity: 0.4094	Sterimol/B1: 2.49773	Sterimol/B2: 2.79126	Sterimol/B3: 6.94997
Sterimol/B4: 9.46019	Sterimol/L: 12.0717

Surface and Volume Properties
Accessible surface: 530.625	Positive charged surface: 270.625	Negative charged surface: 259.999	Volume: 302
Hydrophobic surface: 358.117	Hydrophilic surface: 172.508

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.