MMsINC Database Search


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MMsINC code: MMs00237943

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1nc(nc2c1cccc2)CC

InChI:

InChI=1/C19H19N3O2S/c1-3-17-20-14-9-5-4-8-13(14)19(22-17)25-12-18(23)21-15-10-6-7-11-16(15)24-2/h4-11H,3,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6244 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.70795	SlogP: 3.93157	Reactive groups: 0

Topological Properties
Globularity: 0.0226503	Sterimol/B1: 2.53804	Sterimol/B2: 2.87013	Sterimol/B3: 3.37439
Sterimol/B4: 9.28998	Sterimol/L: 17.7295

Surface and Volume Properties
Accessible surface: 641.198	Positive charged surface: 407.916	Negative charged surface: 226.794	Volume: 337
Hydrophobic surface: 511.642	Hydrophilic surface: 129.556

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.