MMsINC Database Search


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MMsINC code: MMs01644605

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1ccc(C)c1C(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C16H18N2O2S/c1-12-6-11-21-15(12)16(19)17-13-4-2-3-5-14(13)18-7-9-20-10-8-18/h2-6,11H,7-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.067 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -3.5409	SlogP: 3.14542	Reactive groups: 0

Topological Properties
Globularity: 0.0872373	Sterimol/B1: 3.23751	Sterimol/B2: 4.16282	Sterimol/B3: 5.22841
Sterimol/B4: 5.8615	Sterimol/L: 13.245

Surface and Volume Properties
Accessible surface: 527.395	Positive charged surface: 335.761	Negative charged surface: 191.634	Volume: 286.375
Hydrophobic surface: 481.835	Hydrophilic surface: 45.56

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.