MMsINC Database Search


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MMsINC code: MMs01301048

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(OCC(=O)NCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1237 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -3.94371	SlogP: 2.6787	Reactive groups: 0

Topological Properties
Globularity: 0.0381617	Sterimol/B1: 2.56928	Sterimol/B2: 3.01808	Sterimol/B3: 4.92617
Sterimol/B4: 7.04753	Sterimol/L: 20.5547

Surface and Volume Properties
Accessible surface: 663.57	Positive charged surface: 401.836	Negative charged surface: 261.734	Volume: 355
Hydrophobic surface: 505.445	Hydrophilic surface: 158.125

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.