MMsINC Database Search


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MMsINC code: MMs03356501

Type: Neutral
Formula: C₁₁H₁₀O₆S

SMILES:

S(C(CC(O)=O)C(O)=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C11H10O6S/c12-9(13)5-8(11(16)17)18-7-3-1-6(2-4-7)10(14)15/h1-4,8H,5H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4757 kcal/mol

Physical Properties
Molecular Weight: 270.261 g/mol	logS: -2.24928	SlogP: 1.4048	Reactive groups: 0

Topological Properties
Globularity: 0.106564	Sterimol/B1: 2.42863	Sterimol/B2: 2.54562	Sterimol/B3: 4.05511
Sterimol/B4: 5.53851	Sterimol/L: 14.1674

Surface and Volume Properties
Accessible surface: 455.563	Positive charged surface: 238.77	Negative charged surface: 216.792	Volume: 220.375
Hydrophobic surface: 166.567	Hydrophilic surface: 288.996

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03356502
PUBCHEM-ZINC05714959