MMsINC Database Search


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MMsINC code: MMs00078375

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1cccc1CC(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C16H18N2O2S/c19-16(12-15-2-1-11-21-15)17-13-3-5-14(6-4-13)18-7-9-20-10-8-18/h1-6,11H,7-10,12H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.865 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -3.4419	SlogP: 2.76587	Reactive groups: 0

Topological Properties
Globularity: 0.0467118	Sterimol/B1: 2.44291	Sterimol/B2: 3.12762	Sterimol/B3: 4.60542
Sterimol/B4: 5.36255	Sterimol/L: 16.9606

Surface and Volume Properties
Accessible surface: 543.63	Positive charged surface: 357.51	Negative charged surface: 186.12	Volume: 286.5
Hydrophobic surface: 478.14	Hydrophilic surface: 65.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.