MMsINC Database Search


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MMsINC code: MMs01242965

Type: Neutral
Formula: C₂₄H₂₀N₂O₆S₃

SMILES:

S(=O)(=O)(c1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1)c1c
cccc1

InChI:

InChI=1/C24H20N2O6S3/c27-33(28,20-10-4-1-5-11-20)24-18-19(25-34(29,30)21-12-6-2-7-13-21)16-17-23(24)26-35(31,32)22-14-8-3-9-15-22/h1-18,25-26H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1911 kcal/mol

Physical Properties
Molecular Weight: 528.63 g/mol	logS: -6.67311	SlogP: 4.121	Reactive groups: 0

Topological Properties
Globularity: 0.163052	Sterimol/B1: 4.13575	Sterimol/B2: 4.83895	Sterimol/B3: 4.94826
Sterimol/B4: 7.62288	Sterimol/L: 15.9473

Surface and Volume Properties
Accessible surface: 672.606	Positive charged surface: 294.861	Negative charged surface: 377.745	Volume: 438.125
Hydrophobic surface: 487.453	Hydrophilic surface: 185.153

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.