MMsINC Database Search


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MMsINC code: MMs01082624

Type: Neutral
Formula: C₁₆H₁₂O₆S₂

SMILES:

S(Oc1cc(S(O)(=O)=O)c2c(c1)cccc2)(=O)(=O)c1ccccc1

InChI:

InChI=1/C16H12O6S2/c17-23(18,19)16-11-13(10-12-6-4-5-9-15(12)16)22-24(20,21)14-7-2-1-3-8-14/h1-11H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8749 kcal/mol

Physical Properties
Molecular Weight: 364.398 g/mol	logS: -5.41016	SlogP: 2.2885	Reactive groups: 0

Topological Properties
Globularity: 0.0949465	Sterimol/B1: 2.84957	Sterimol/B2: 4.10979	Sterimol/B3: 4.35424
Sterimol/B4: 6.39369	Sterimol/L: 14.287

Surface and Volume Properties
Accessible surface: 517.389	Positive charged surface: 215.268	Negative charged surface: 290.471	Volume: 289.375
Hydrophobic surface: 348.922	Hydrophilic surface: 168.467

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01082625
CHEMSTAR-ZINC03001606