MMsINC Database Search


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MMsINC code: MMs00898754

Type: Neutral
Formula: C₁₉H₁₉N₃OS

SMILES:

s1c2ncccc2nc1-c1cc(NC(=O)C2CCCCC2)ccc1

InChI:

InChI=1/C19H19N3OS/c23-17(13-6-2-1-3-7-13)21-15-9-4-8-14(12-15)18-22-16-10-5-11-20-19(16)24-18/h4-5,8-13H,1-3,6-7H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2134 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -6.31862	SlogP: 4.8771	Reactive groups: 0

Topological Properties
Globularity: 0.0355409	Sterimol/B1: 2.52425	Sterimol/B2: 3.55217	Sterimol/B3: 3.88864
Sterimol/B4: 9.07971	Sterimol/L: 17.8032

Surface and Volume Properties
Accessible surface: 592.878	Positive charged surface: 383.996	Negative charged surface: 208.881	Volume: 321.5
Hydrophobic surface: 511.505	Hydrophilic surface: 81.373

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.