MMsINC Database Search


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MMsINC code: MMs00664919

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

s1cccc1C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H22N2O4S/c1-4-25-19(24)13-7-9-14(10-8-13)20-18(23)16(12(2)3)21-17(22)15-6-5-11-26-15/h5-12,16H,4H2,1-3H3,(H,20,23)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7806 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.7738	SlogP: 3.3179	Reactive groups: 0

Topological Properties
Globularity: 0.0274597	Sterimol/B1: 2.88496	Sterimol/B2: 3.4441	Sterimol/B3: 3.93459
Sterimol/B4: 7.84177	Sterimol/L: 19.7049

Surface and Volume Properties
Accessible surface: 656.912	Positive charged surface: 380.232	Negative charged surface: 276.68	Volume: 353.25
Hydrophobic surface: 503.269	Hydrophilic surface: 153.643

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.