MMsINC Database Search


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MMsINC code: MMs00382017

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)c1ccc(OCC)cc1)C

InChI:

InChI=1/C19H24N2O4S/c1-4-25-18-12-10-17(11-13-18)21(26(3,23)24)14-19(22)20-15(2)16-8-6-5-7-9-16/h5-13,15H,4,14H2,1-3H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5917 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -3.94371	SlogP: 2.8242	Reactive groups: 0

Topological Properties
Globularity: 0.0541954	Sterimol/B1: 2.55732	Sterimol/B2: 3.8752	Sterimol/B3: 3.87665
Sterimol/B4: 10.2665	Sterimol/L: 18.4418

Surface and Volume Properties
Accessible surface: 652.933	Positive charged surface: 382.354	Negative charged surface: 270.579	Volume: 354.875
Hydrophobic surface: 521.389	Hydrophilic surface: 131.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.