MMsINC Database Search


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MMsINC code: MMs00318694

Type: Neutral
Formula: C₁₉H₁₉N₃OS

SMILES:

s1cccc1CNC(=O)c1cccnc1Nc1cc(ccc1C)C

InChI:

InChI=1/C19H19N3OS/c1-13-7-8-14(2)17(11-13)22-18-16(6-3-9-20-18)19(23)21-12-15-5-4-10-24-15/h3-11H,12H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4268 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -4.41341	SlogP: 4.69994	Reactive groups: 0

Topological Properties
Globularity: 0.0460264	Sterimol/B1: 2.5595	Sterimol/B2: 4.17592	Sterimol/B3: 4.57141
Sterimol/B4: 6.75128	Sterimol/L: 18.2005

Surface and Volume Properties
Accessible surface: 602.864	Positive charged surface: 351.175	Negative charged surface: 251.689	Volume: 328.625
Hydrophobic surface: 555.803	Hydrophilic surface: 47.061

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.