MMsINC Database Search


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MMsINC code: MMs01653952

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(C(C(=O)Nc1ccc(cc1)C(=O)N)C)CCOc1ccccc1

InChI:

InChI=1/C18H20N2O3S/c1-13(24-12-11-23-16-5-3-2-4-6-16)18(22)20-15-9-7-14(8-10-15)17(19)21/h2-10,13H,11-12H2,1H3,(H2,19,21)(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7746 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -5.0029	SlogP: 2.9247	Reactive groups: 0

Topological Properties
Globularity: 0.0263353	Sterimol/B1: 2.24457	Sterimol/B2: 2.26996	Sterimol/B3: 5.00494
Sterimol/B4: 6.45719	Sterimol/L: 21.3604

Surface and Volume Properties
Accessible surface: 630.326	Positive charged surface: 372.551	Negative charged surface: 257.775	Volume: 328.125
Hydrophobic surface: 435.126	Hydrophilic surface: 195.2

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.