MMsINC Database Search


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MMsINC code: MMs03205490

Type: Neutral
Formula: C₁₇H₁₈N₂S

SMILES:

S1\C(=N\c2ccccc2)\N(C)C(C)C1c1ccccc1

InChI:

InChI=1/C17H18N2S/c1-13-16(14-9-5-3-6-10-14)20-17(19(13)2)18-15-11-7-4-8-12-15/h3-13,16H,1-2H3/b18-17-/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7775 kcal/mol

Physical Properties
Molecular Weight: 282.411 g/mol	logS: -4.86754	SlogP: 4.578	Reactive groups: 0

Topological Properties
Globularity: 0.0934029	Sterimol/B1: 3.20542	Sterimol/B2: 3.77595	Sterimol/B3: 4.31426
Sterimol/B4: 6.44104	Sterimol/L: 14.7013

Surface and Volume Properties
Accessible surface: 520.274	Positive charged surface: 321.853	Negative charged surface: 198.42	Volume: 282.25
Hydrophobic surface: 469.586	Hydrophilic surface: 50.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.