MMsINC Database Search


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MMsINC code: MMs01021313

Type: Neutral
Formula: C₂₂H₁₉N₃O₂S

SMILES:

S(c1c2c([nH]c1C(=O)NCc1ncccc1)cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C22H19N3O2S/c1-27-16-10-11-18-19(13-16)25-20(21(18)28-17-8-3-2-4-9-17)22(26)24-14-15-7-5-6-12-23-15/h2-13,25H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6691 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -5.53215	SlogP: 4.9191	Reactive groups: 0

Topological Properties
Globularity: 0.088572	Sterimol/B1: 2.40361	Sterimol/B2: 3.74409	Sterimol/B3: 4.72306
Sterimol/B4: 11.6326	Sterimol/L: 16.6425

Surface and Volume Properties
Accessible surface: 671.302	Positive charged surface: 413.799	Negative charged surface: 254.735	Volume: 367.375
Hydrophobic surface: 592.26	Hydrophilic surface: 79.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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.