MMsINC Database Search


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MMsINC code: MMs02331405

Type: Neutral
Formula: C₁₆H₁₄O₆S

SMILES:

S(=O)(=O)(C(C(O)=O)c1ccccc1)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C16H14O6S/c17-15(18)13(11-7-3-1-4-8-11)23(21,22)14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7087 kcal/mol

Physical Properties
Molecular Weight: 334.348 g/mol	logS: -3.22919	SlogP: 2.244	Reactive groups: 0

Topological Properties
Globularity: 0.171045	Sterimol/B1: 2.31831	Sterimol/B2: 4.3104	Sterimol/B3: 4.60546
Sterimol/B4: 6.02126	Sterimol/L: 14.9081

Surface and Volume Properties
Accessible surface: 526.56	Positive charged surface: 265.452	Negative charged surface: 261.107	Volume: 284
Hydrophobic surface: 347.023	Hydrophilic surface: 179.537

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02331406
NCID-ZINC01702011