MMsINC Database Search


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MMsINC code: MMs02571745

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

s1c2ncnc(Nc3cc4OCCOc4cc3)c2c(-c2ccccc2)c1C

InChI:

InChI=1/C21H17N3O2S/c1-13-18(14-5-3-2-4-6-14)19-20(22-12-23-21(19)27-13)24-15-7-8-16-17(11-15)26-10-9-25-16/h2-8,11-12H,9-10H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.426 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -7.47362	SlogP: 5.18152	Reactive groups: 0

Topological Properties
Globularity: 0.0620458	Sterimol/B1: 3.35624	Sterimol/B2: 3.81483	Sterimol/B3: 5.88921
Sterimol/B4: 6.46488	Sterimol/L: 16.6139

Surface and Volume Properties
Accessible surface: 592.415	Positive charged surface: 378.92	Negative charged surface: 209.43	Volume: 341.875
Hydrophobic surface: 508.544	Hydrophilic surface: 83.871

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: 0

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Ions/Tautomers related molecules: no related molecules available.