MMsINC Database Search


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MMsINC code: MMs01672076

Type: Neutral
Formula: C₂₂H₁₇N₃O₂S

SMILES:

s1c(nc(-c2ccccc2)c1C(=O)Nc1cc(OC)ccc1)-c1cccnc1

InChI:

InChI=1/C22H17N3O2S/c1-27-18-11-5-10-17(13-18)24-21(26)20-19(15-7-3-2-4-8-15)25-22(28-20)16-9-6-12-23-14-16/h2-14H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.06 kcal/mol

Physical Properties
Molecular Weight: 387.463 g/mol	logS: -6.2505	SlogP: 5.133	Reactive groups: 0

Topological Properties
Globularity: 0.0406418	Sterimol/B1: 2.12396	Sterimol/B2: 4.79327	Sterimol/B3: 5.10506
Sterimol/B4: 7.34295	Sterimol/L: 18.6927

Surface and Volume Properties
Accessible surface: 653.787	Positive charged surface: 413.226	Negative charged surface: 240.561	Volume: 359.5
Hydrophobic surface: 593.318	Hydrophilic surface: 60.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.