MMsINC Database Search


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MMsINC code: MMs02717462

Type: Neutral
Formula: C₂₁H₁₈O₆S₃

SMILES:

S1(=O)(=O)C(S(=O)(=O)C(S(=O)(=O)C1c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18O6S3/c22-28(23)19(16-10-4-1-5-11-16)29(24,25)21(18-14-8-3-9-15-18)30(26,27)20(28)17-12-6-2-7-13-17/h1-15,19-21H/t19-,20-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.324 kcal/mol

Physical Properties
Molecular Weight: 462.567 g/mol	logS: -5.01878	SlogP: 3.6273	Reactive groups: 0

Topological Properties
Globularity: 0.206887	Sterimol/B1: 2.24766	Sterimol/B2: 2.93265	Sterimol/B3: 5.47791
Sterimol/B4: 9.6388	Sterimol/L: 14.819

Surface and Volume Properties
Accessible surface: 598.131	Positive charged surface: 264.271	Negative charged surface: 333.859	Volume: 374.5
Hydrophobic surface: 474.931	Hydrophilic surface: 123.2

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.