MMsINC Database Search


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MMsINC code: MMs00225966

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S₄

SMILES:

s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1sccc1

InChI:

InChI=1/C20H22N2O4S4/c23-29(24,21-11-1-2-12-21)19-7-9-20(10-8-19)30(25,26)22(15-17-5-3-13-27-17)16-18-6-4-14-28-18/h3-10,13-14H,1-2,11-12,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9745 kcal/mol

Physical Properties
Molecular Weight: 482.67 g/mol	logS: -4.91352	SlogP: 4.518	Reactive groups: 0

Topological Properties
Globularity: 0.0711392	Sterimol/B1: 2.61462	Sterimol/B2: 4.36855	Sterimol/B3: 4.38402
Sterimol/B4: 9.27172	Sterimol/L: 18.8283

Surface and Volume Properties
Accessible surface: 672.828	Positive charged surface: 340.98	Negative charged surface: 331.848	Volume: 409.125
Hydrophobic surface: 555.887	Hydrophilic surface: 116.941

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.