MMsINC Database Search


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MMsINC code: MMs01760970

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

S=C1NC(=O)/C(/N1)=C\c1cc(n(c1C)-c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C22H19N3OS/c1-14-12-18(13-20-21(26)24-22(27)23-20)15(2)25(14)19-10-8-17(9-11-19)16-6-4-3-5-7-16/h3-13H,1-2H3,(H2,23,24,26,27)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.159 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -6.92896	SlogP: 4.10634	Reactive groups: 0

Topological Properties
Globularity: 0.044024	Sterimol/B1: 2.22589	Sterimol/B2: 2.2943	Sterimol/B3: 4.80111
Sterimol/B4: 6.83259	Sterimol/L: 21.588

Surface and Volume Properties
Accessible surface: 631.035	Positive charged surface: 325.272	Negative charged surface: 295.834	Volume: 360.75
Hydrophobic surface: 447.148	Hydrophilic surface: 183.887

Pharmacophoric Properties
Hydrogen bond donors: 2	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.