MMsINC Database Search


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MMsINC code: MMs02765475

Type: Neutral
Formula: C₂₄H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1c(cccc1C)C)c1ccc(NS(=O)(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C24H22N2O4S2/c1-17-6-5-7-18(2)24(17)26-31(27,28)22-14-11-21(12-15-22)25-32(29,30)23-13-10-19-8-3-4-9-20(19)16-23/h3-16,25-26H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9925 kcal/mol

Physical Properties
Molecular Weight: 466.582 g/mol	logS: -6.90738	SlogP: 5.05824	Reactive groups: 0

Topological Properties
Globularity: 0.0984431	Sterimol/B1: 2.44755	Sterimol/B2: 3.71923	Sterimol/B3: 6.22084
Sterimol/B4: 6.31724	Sterimol/L: 17.86

Surface and Volume Properties
Accessible surface: 685.701	Positive charged surface: 354.983	Negative charged surface: 320.845	Volume: 415.25
Hydrophobic surface: 540.902	Hydrophilic surface: 144.799

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.