MMsINC Database Search


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MMsINC code: MMs01629911

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)c2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C19H24N2O3S/c1-5-21(6-2)25(23,24)18-9-7-17(8-10-18)20-19(22)16-12-14(3)11-15(4)13-16/h7-13H,5-6H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5657 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.87069	SlogP: 3.58624	Reactive groups: 0

Topological Properties
Globularity: 0.0411546	Sterimol/B1: 2.51189	Sterimol/B2: 2.92935	Sterimol/B3: 4.87524
Sterimol/B4: 6.87304	Sterimol/L: 18.2609

Surface and Volume Properties
Accessible surface: 630.429	Positive charged surface: 381.108	Negative charged surface: 249.32	Volume: 349.25
Hydrophobic surface: 500.593	Hydrophilic surface: 129.836

Pharmacophoric Properties
Hydrogen bond donors: 1	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.