MMsINC Database Search


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MMsINC code: MMs00244369

Type: Neutral
Formula: C₂₃H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1)c1nc(nc2c1cccc2)COc1ccccc1

InChI:

InChI=1/C23H19N3O2S/c27-22(24-17-9-3-1-4-10-17)16-29-23-19-13-7-8-14-20(19)25-21(26-23)15-28-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.436 kcal/mol

Physical Properties
Molecular Weight: 401.49 g/mol	logS: -7.11361	SlogP: 5.206	Reactive groups: 0

Topological Properties
Globularity: 0.0394866	Sterimol/B1: 3.55814	Sterimol/B2: 3.86827	Sterimol/B3: 5.89925
Sterimol/B4: 9.46627	Sterimol/L: 17.6188

Surface and Volume Properties
Accessible surface: 703.976	Positive charged surface: 395.971	Negative charged surface: 303.455	Volume: 378
Hydrophobic surface: 589.264	Hydrophilic surface: 114.712

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.