MMsINC Database Search


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MMsINC code: MMs02112470

Type: Neutral
Formula: C₁₉H₁₉N₃S

SMILES:

S(Cc1nc(nc(N(C)c2ccccc2)c1)-c1ccccc1)C

InChI:

InChI=1/C19H19N3S/c1-22(17-11-7-4-8-12-17)18-13-16(14-23-2)20-19(21-18)15-9-5-3-6-10-15/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5004 kcal/mol

Physical Properties
Molecular Weight: 321.448 g/mol	logS: -6.15429	SlogP: 5.0409	Reactive groups: 0

Topological Properties
Globularity: 0.0769012	Sterimol/B1: 1.99022	Sterimol/B2: 2.90271	Sterimol/B3: 4.55041
Sterimol/B4: 11.2167	Sterimol/L: 15.6284

Surface and Volume Properties
Accessible surface: 599.172	Positive charged surface: 365.394	Negative charged surface: 227.828	Volume: 325.625
Hydrophobic surface: 537.443	Hydrophilic surface: 61.729

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.