MMsINC Database Search


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MMsINC code: MMs02790486

Type: Neutral
Formula: C₂₂H₁₈N₂O₅S₂

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccccc2)cc2c1cc(O)cc2

InChI:

InChI=1/C22H18N2O5S2/c25-19-12-11-16-13-20(30(26,27)23-17-7-3-1-4-8-17)15-22(21(16)14-19)31(28,29)24-18-9-5-2-6-10-18/h1-15,23-25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5369 kcal/mol

Physical Properties
Molecular Weight: 454.527 g/mol	logS: -6.22449	SlogP: 4.147	Reactive groups: 0

Topological Properties
Globularity: 0.143349	Sterimol/B1: 4.21777	Sterimol/B2: 4.42926	Sterimol/B3: 5.70072
Sterimol/B4: 6.24339	Sterimol/L: 16.6613

Surface and Volume Properties
Accessible surface: 651.774	Positive charged surface: 321.009	Negative charged surface: 325.506	Volume: 384.5
Hydrophobic surface: 445.874	Hydrophilic surface: 205.9

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.