MMsINC Database Search


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MMsINC code: MMs02403397

Type: Neutral
Formula: C₁₇H₁₆N₂S

SMILES:

S=C=Nc1ccc(cc1)\C=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H16N2S/c1-19(2)17-11-7-15(8-12-17)4-3-14-5-9-16(10-6-14)18-13-20/h3-12H,1-2H3/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.009 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -5.37006	SlogP: 4.6573	Reactive groups: 1

Topological Properties
Globularity: 0.132118	Sterimol/B1: 3.91347	Sterimol/B2: 4.13609	Sterimol/B3: 5.61059
Sterimol/B4: 6.79216	Sterimol/L: 12.7636

Surface and Volume Properties
Accessible surface: 518.958	Positive charged surface: 319.382	Negative charged surface: 199.576	Volume: 283
Hydrophobic surface: 404.758	Hydrophilic surface: 114.2

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.