MMsINC Database Search


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MMsINC code: MMs00444443

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N2CCC(CC2)C)cc1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C19H24N2O4S2/c1-14-7-9-21(10-8-14)27(23,24)17-11-18(26-13-17)19(22)20-12-15-3-5-16(25-2)6-4-15/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6801 kcal/mol

Physical Properties
Molecular Weight: 408.543 g/mol	logS: -4.33889	SlogP: 3.3737	Reactive groups: 0

Topological Properties
Globularity: 0.0473486	Sterimol/B1: 3.13841	Sterimol/B2: 3.57489	Sterimol/B3: 4.82022
Sterimol/B4: 5.81046	Sterimol/L: 21.7803

Surface and Volume Properties
Accessible surface: 679.395	Positive charged surface: 425.033	Negative charged surface: 254.362	Volume: 371.625
Hydrophobic surface: 544.573	Hydrophilic surface: 134.822

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.