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MMsINC code: MMs02576221

Type: Neutral
Formula: C₂₂H₁₉N₃O₂S

SMILES:

s1c2N=CN(C(C(=O)Nc3ccccc3C)C)C(=O)c2cc1-c1ccccc1

InChI:

InChI=1/C22H19N3O2S/c1-14-8-6-7-11-18(14)24-20(26)15(2)25-13-23-21-17(22(25)27)12-19(28-21)16-9-4-3-5-10-16/h3-13,15H,1-2H3,(H,24,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6968 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -6.82604	SlogP: 4.86632	Reactive groups: 0

Topological Properties
Globularity: 0.0642878	Sterimol/B1: 1.969	Sterimol/B2: 2.46632	Sterimol/B3: 5.62111
Sterimol/B4: 6.77401	Sterimol/L: 20.0413

Surface and Volume Properties
Accessible surface: 655.325	Positive charged surface: 337.661	Negative charged surface: 317.665	Volume: 364.5
Hydrophobic surface: 550.82	Hydrophilic surface: 104.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.