MMsINC Database Search


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MMsINC code: MMs00221925

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C18H22N2O4S2/c21-25(22,19-13-12-16-6-2-1-3-7-16)17-8-10-18(11-9-17)26(23,24)20-14-4-5-15-20/h1-3,6-11,19H,4-5,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3907 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -3.51817	SlogP: 1.99207	Reactive groups: 0

Topological Properties
Globularity: 0.0678616	Sterimol/B1: 2.43483	Sterimol/B2: 3.94648	Sterimol/B3: 4.53143
Sterimol/B4: 8.3405	Sterimol/L: 17.6913

Surface and Volume Properties
Accessible surface: 643.368	Positive charged surface: 366.317	Negative charged surface: 277.051	Volume: 349
Hydrophobic surface: 502.87	Hydrophilic surface: 140.498

Pharmacophoric Properties
Hydrogen bond donors: 1	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.