MMsINC Database Search


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MMsINC code: MMs00902482

Type: Neutral
Formula: C₁₉H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(cc1)Cc1ccc(S(=O)(=O)NC(C)C)cc1

InChI:

InChI=1/C19H26N2O4S2/c1-14(2)20-26(22,23)18-9-5-16(6-10-18)13-17-7-11-19(12-8-17)27(24,25)21-15(3)4/h5-12,14-15,20-21H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3822 kcal/mol

Physical Properties
Molecular Weight: 410.559 g/mol	logS: -4.48606	SlogP: 2.65077	Reactive groups: 0

Topological Properties
Globularity: 0.0529656	Sterimol/B1: 3.58716	Sterimol/B2: 3.58853	Sterimol/B3: 4.41104
Sterimol/B4: 4.50827	Sterimol/L: 20.1574

Surface and Volume Properties
Accessible surface: 660.137	Positive charged surface: 380.343	Negative charged surface: 279.793	Volume: 375.25
Hydrophobic surface: 422.547	Hydrophilic surface: 237.59

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.