MMsINC Database Search


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MMsINC code: MMs00929477

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1CC)c1c2c(nccc2)c(OCC)cc1

InChI:

InChI=1/C19H20N2O3S/c1-3-14-8-5-6-10-16(14)21-25(22,23)18-12-11-17(24-4-2)19-15(18)9-7-13-20-19/h5-13,21H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4277 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.68854	SlogP: 3.99667	Reactive groups: 0

Topological Properties
Globularity: 0.105169	Sterimol/B1: 3.60245	Sterimol/B2: 4.50871	Sterimol/B3: 5.28697
Sterimol/B4: 5.82708	Sterimol/L: 16.1981

Surface and Volume Properties
Accessible surface: 588.013	Positive charged surface: 355.839	Negative charged surface: 229.482	Volume: 332.625
Hydrophobic surface: 457.785	Hydrophilic surface: 130.228

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.