MMsINC Database Search


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MMsINC code: MMs02765174

Type: Neutral
Formula: C₂₂H₁₈N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C22H18N2O4S2/c25-29(26,23-19-8-2-1-3-9-19)21-14-11-20(12-15-21)24-30(27,28)22-13-10-17-6-4-5-7-18(17)16-22/h1-16,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4213 kcal/mol

Physical Properties
Molecular Weight: 438.528 g/mol	logS: -6.58644	SlogP: 4.4414	Reactive groups: 0

Topological Properties
Globularity: 0.133108	Sterimol/B1: 2.43476	Sterimol/B2: 4.44627	Sterimol/B3: 5.79098
Sterimol/B4: 6.89062	Sterimol/L: 16.8827

Surface and Volume Properties
Accessible surface: 658.881	Positive charged surface: 321.778	Negative charged surface: 326.894	Volume: 380.75
Hydrophobic surface: 497.531	Hydrophilic surface: 161.35

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.