MMsINC Database Search


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MMsINC code: MMs01404519

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1nccn1C

InChI:

InChI=1/C19H19N3O2S/c1-22-12-11-20-19(22)25-14-18(23)21-16-7-9-17(10-8-16)24-13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6155 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.32096	SlogP: 4.3555	Reactive groups: 0

Topological Properties
Globularity: 0.0199591	Sterimol/B1: 1.98211	Sterimol/B2: 3.27258	Sterimol/B3: 3.43096
Sterimol/B4: 6.19345	Sterimol/L: 22.4442

Surface and Volume Properties
Accessible surface: 649.139	Positive charged surface: 423.169	Negative charged surface: 225.97	Volume: 338.875
Hydrophobic surface: 528.909	Hydrophilic surface: 120.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.