MMsINC Database Search


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MMsINC code: MMs01021760

Type: Neutral
Formula: C₂₂H₁₉N₃O₂S

SMILES:

s1c2ncccc2nc1-c1cccc(NC(=O)Cc2ccc(OC)cc2)c1C

InChI:

InChI=1/C22H19N3O2S/c1-14-17(21-25-19-7-4-12-23-22(19)28-21)5-3-6-18(14)24-20(26)13-15-8-10-16(27-2)11-9-15/h3-12H,13H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.243 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -6.50432	SlogP: 4.85649	Reactive groups: 0

Topological Properties
Globularity: 0.0323049	Sterimol/B1: 2.55563	Sterimol/B2: 3.30247	Sterimol/B3: 4.40567
Sterimol/B4: 6.58101	Sterimol/L: 22.2637

Surface and Volume Properties
Accessible surface: 665.677	Positive charged surface: 419.021	Negative charged surface: 246.657	Volume: 364.875
Hydrophobic surface: 585.584	Hydrophilic surface: 80.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.