MMsINC Database Search


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MMsINC code: MMs00235179

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(S(=O)(=O)NC2CC2)cc1

InChI:

InChI=1/C18H20N2O4S2/c21-25(22,19-16-5-6-16)17-7-9-18(10-8-17)26(23,24)20-12-11-14-3-1-2-4-15(14)13-20/h1-4,7-10,16,19H,5-6,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9343 kcal/mol

Physical Properties
Molecular Weight: 392.5 g/mol	logS: -3.64057	SlogP: 2.14067	Reactive groups: 0

Topological Properties
Globularity: 0.0445468	Sterimol/B1: 4.0578	Sterimol/B2: 4.26344	Sterimol/B3: 4.26969
Sterimol/B4: 4.33491	Sterimol/L: 19.3016

Surface and Volume Properties
Accessible surface: 619.698	Positive charged surface: 331.914	Negative charged surface: 287.784	Volume: 345.375
Hydrophobic surface: 441.827	Hydrophilic surface: 177.871

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.