MMsINC Database Search


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MMsINC code: MMs02206927

Type: Neutral
Formula: C₁₆H₁₂O₅S₂

SMILES:

S(Oc1cc2c(cc(S(O)=O)cc2)cc1)(=O)(=O)c1ccccc1

InChI:

InChI=1/C16H12O5S2/c17-22(18)15-9-7-12-10-14(8-6-13(12)11-15)21-23(19,20)16-4-2-1-3-5-16/h1-11H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0337 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -5.55964	SlogP: 2.6224	Reactive groups: 0

Topological Properties
Globularity: 0.0622088	Sterimol/B1: 2.55488	Sterimol/B2: 2.87305	Sterimol/B3: 3.39055
Sterimol/B4: 7.89874	Sterimol/L: 14.4706

Surface and Volume Properties
Accessible surface: 527.304	Positive charged surface: 247.836	Negative charged surface: 270.241	Volume: 285
Hydrophobic surface: 347.887	Hydrophilic surface: 179.417

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02206928
NANOSIN-ZINC04425446