MMsINC Database Search


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MMsINC code: MMs02147038

Type: Neutral
Formula: C₁₅H₁₀O₆S

SMILES:

S(c1ccc(cc1C(O)=O)C(O)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C15H10O6S/c16-13(17)8-5-6-12(10(7-8)15(20)21)22-11-4-2-1-3-9(11)14(18)19/h1-7H,(H,16,17)(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5538 kcal/mol

Physical Properties
Molecular Weight: 318.305 g/mol	logS: -4.13834	SlogP: 2.9324	Reactive groups: 0

Topological Properties
Globularity: 0.170909	Sterimol/B1: 2.137	Sterimol/B2: 2.21543	Sterimol/B3: 5.61151
Sterimol/B4: 6.39183	Sterimol/L: 14.7876

Surface and Volume Properties
Accessible surface: 495.218	Positive charged surface: 267.511	Negative charged surface: 227.707	Volume: 264.125
Hydrophobic surface: 222.365	Hydrophilic surface: 272.853

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs02147039
MAYBRIDGE-ZINC00173194