MMsINC Database Search


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MMsINC code: MMs02658648

Type: Neutral
Formula: C₁₅H₁₀O₄S

SMILES:

[SH](=O)(=O)c1ccc(cc1)C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C15H10O4S/c16-15-13(9-11-3-1-2-4-14(11)19-15)10-5-7-12(8-6-10)20(17)18/h1-9,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3508 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -5.30051	SlogP: 2.1165	Reactive groups: 0

Topological Properties
Globularity: 0.0401621	Sterimol/B1: 2.55227	Sterimol/B2: 2.73364	Sterimol/B3: 3.61675
Sterimol/B4: 5.12803	Sterimol/L: 15.8546

Surface and Volume Properties
Accessible surface: 487.232	Positive charged surface: 218.876	Negative charged surface: 268.356	Volume: 246.25
Hydrophobic surface: 350.487	Hydrophilic surface: 136.745

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

MMs02658649
PUBCHEM-ZINC00338904