MMsINC Database Search


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MMsINC code: MMs01509037

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C19H22N2O3S/c1-3-20(4-2)25(23,24)17-11-9-16(10-12-17)19(22)21-14-13-15-7-5-6-8-18(15)21/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.637 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.00073	SlogP: 2.91997	Reactive groups: 0

Topological Properties
Globularity: 0.0453721	Sterimol/B1: 2.32344	Sterimol/B2: 2.51058	Sterimol/B3: 5.47186
Sterimol/B4: 6.32343	Sterimol/L: 18.2383

Surface and Volume Properties
Accessible surface: 584.369	Positive charged surface: 355.656	Negative charged surface: 228.713	Volume: 335.5
Hydrophobic surface: 463.04	Hydrophilic surface: 121.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.