MMsINC Database Search


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MMsINC code: MMs00783349

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

s1cccc1CC(=O)Nc1ccc(cc1)C(=O)N1CCOCC1

InChI:

InChI=1/C17H18N2O3S/c20-16(12-15-2-1-11-23-15)18-14-5-3-13(4-6-14)17(21)19-7-9-22-10-8-19/h1-6,11H,7-10,12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.712 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.55463	SlogP: 2.40167	Reactive groups: 0

Topological Properties
Globularity: 0.0657239	Sterimol/B1: 2.20348	Sterimol/B2: 3.97925	Sterimol/B3: 4.06281
Sterimol/B4: 5.82816	Sterimol/L: 17.6603

Surface and Volume Properties
Accessible surface: 574.762	Positive charged surface: 366.505	Negative charged surface: 208.257	Volume: 303.875
Hydrophobic surface: 490.62	Hydrophilic surface: 84.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.