MMsINC Database Search


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MMsINC code: MMs00658820

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

s1cccc1CNC(=O)c1cc(nc2c1cc(cc2C)C)-c1ncccc1

InChI:

InChI=1/C22H19N3OS/c1-14-10-15(2)21-17(11-14)18(22(26)24-13-16-6-5-9-27-16)12-20(25-21)19-7-3-4-8-23-19/h3-12H,13H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9926 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -5.43435	SlogP: 5.17154	Reactive groups: 0

Topological Properties
Globularity: 0.0256197	Sterimol/B1: 2.06072	Sterimol/B2: 3.35131	Sterimol/B3: 3.88592
Sterimol/B4: 12.4914	Sterimol/L: 16.4515

Surface and Volume Properties
Accessible surface: 653.817	Positive charged surface: 367.636	Negative charged surface: 280.871	Volume: 360.5
Hydrophobic surface: 586.749	Hydrophilic surface: 67.068

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.