MMsINC Database Search


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MMsINC code: MMs00467045

Type: Neutral
Formula: C₁₉H₂₆N₂O₄S

SMILES:

S1C2N(C(C(=O)NCC(C)C)C1(C)C)C(=O)c1c2ccc(OC)c1OC

InChI:

InChI=1/C19H26N2O4S/c1-10(2)9-20-16(22)15-19(3,4)26-18-11-7-8-12(24-5)14(25-6)13(11)17(23)21(15)18/h7-8,10,15,18H,9H2,1-6H3,(H,20,22)/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.367 kcal/mol

Physical Properties
Molecular Weight: 378.493 g/mol	logS: -4.22737	SlogP: 2.9199	Reactive groups: 0

Topological Properties
Globularity: 0.0714865	Sterimol/B1: 2.37832	Sterimol/B2: 4.27939	Sterimol/B3: 5.46928
Sterimol/B4: 6.48006	Sterimol/L: 18.9057

Surface and Volume Properties
Accessible surface: 636.465	Positive charged surface: 450.495	Negative charged surface: 185.97	Volume: 363.125
Hydrophobic surface: 467.72	Hydrophilic surface: 168.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.