MMsINC Database Search


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MMsINC code: MMs00863370

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(C)C)c1ccccc1OC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.408 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -4.84961	SlogP: 3.2233	Reactive groups: 0

Topological Properties
Globularity: 0.133106	Sterimol/B1: 4.36102	Sterimol/B2: 4.7464	Sterimol/B3: 4.90156
Sterimol/B4: 5.17846	Sterimol/L: 16.6919

Surface and Volume Properties
Accessible surface: 622.228	Positive charged surface: 394.434	Negative charged surface: 227.794	Volume: 354.625
Hydrophobic surface: 492.424	Hydrophilic surface: 129.804

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.