MMsINC Database Search


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MMsINC code: MMs02151176

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1cnn(c1C)-c1ccccc1

InChI:

InChI=1/C19H19N3O2S/c1-15-19(14-20-22(15)17-10-3-2-4-11-17)25(23,24)21-13-7-9-16-8-5-6-12-18(16)21/h2-6,8,10-12,14H,7,9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6753 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -3.97524	SlogP: 3.32219	Reactive groups: 0

Topological Properties
Globularity: 0.204655	Sterimol/B1: 3.68484	Sterimol/B2: 3.91161	Sterimol/B3: 5.84762
Sterimol/B4: 6.12555	Sterimol/L: 14.0206

Surface and Volume Properties
Accessible surface: 557.234	Positive charged surface: 310.213	Negative charged surface: 247.022	Volume: 327.125
Hydrophobic surface: 484.17	Hydrophilic surface: 73.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.