MMsINC Database Search


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MMsINC code: MMs01545842

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(Cc1c(noc1C)C)c1ccccc1C(OC(C(=O)NC1CC1)C)=O

InChI:

InChI=1/C19H22N2O4S/c1-11-16(12(2)25-21-11)10-26-17-7-5-4-6-15(17)19(23)24-13(3)18(22)20-14-8-9-14/h4-7,13-14H,8-10H2,1-3H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.904 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.8812	SlogP: 3.67404	Reactive groups: 0

Topological Properties
Globularity: 0.0999721	Sterimol/B1: 1.99793	Sterimol/B2: 3.10195	Sterimol/B3: 7.04304
Sterimol/B4: 8.60801	Sterimol/L: 17.7609

Surface and Volume Properties
Accessible surface: 670.016	Positive charged surface: 388.542	Negative charged surface: 281.474	Volume: 355.125
Hydrophobic surface: 499.497	Hydrophilic surface: 170.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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.