MMsINC Database Search


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MMsINC code: MMs03829611

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

s1c(ccc1C)-c1nc2c(cc(cc2)C)c(c1)C(=O)NCc1ncccc1

InChI:

InChI=1/C22H19N3OS/c1-14-6-8-19-17(11-14)18(12-20(25-19)21-9-7-15(2)27-21)22(26)24-13-16-5-3-4-10-23-16/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)=88.6861 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -5.58727	SlogP: 5.17154	Reactive groups: 0

Topological Properties
Globularity: 0.0393659	Sterimol/B1: 2.21923	Sterimol/B2: 3.55214	Sterimol/B3: 3.86122
Sterimol/B4: 11.9363	Sterimol/L: 16.3972

Surface and Volume Properties
Accessible surface: 667.977	Positive charged surface: 383.696	Negative charged surface: 278.688	Volume: 356.875
Hydrophobic surface: 597.662	Hydrophilic surface: 70.315

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.