MMsINC Database Search


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MMsINC code: MMs00128953

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

s1cccc1/C(=N\c1ccc(cc1)C)/N1CCOCC1

InChI:

InChI=1/C16H18N2OS/c1-13-4-6-14(7-5-13)17-16(15-3-2-12-20-15)18-8-10-19-11-9-18/h2-7,12H,8-11H2,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6387 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -3.91572	SlogP: 3.46702	Reactive groups: 0

Topological Properties
Globularity: 0.0857098	Sterimol/B1: 3.40979	Sterimol/B2: 3.43146	Sterimol/B3: 3.85509
Sterimol/B4: 6.41525	Sterimol/L: 14.1345

Surface and Volume Properties
Accessible surface: 513.262	Positive charged surface: 354.255	Negative charged surface: 159.007	Volume: 281.5
Hydrophobic surface: 481.451	Hydrophilic surface: 31.811

Pharmacophoric Properties
Hydrogen bond donors: 0	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.