MMsINC Database Search


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MMsINC code: MMs01627662

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)CCCOc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.404 kcal/mol

Physical Properties
Molecular Weight: 408.543 g/mol	logS: -3.8812	SlogP: 2.74862	Reactive groups: 0

Topological Properties
Globularity: 0.038069	Sterimol/B1: 3.66981	Sterimol/B2: 3.91385	Sterimol/B3: 4.29416
Sterimol/B4: 6.5056	Sterimol/L: 21.0986

Surface and Volume Properties
Accessible surface: 684.844	Positive charged surface: 406.51	Negative charged surface: 278.334	Volume: 373.125
Hydrophobic surface: 593.507	Hydrophilic surface: 91.337

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: 1

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Ions/Tautomers related molecules: no related molecules available.