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MMsINC code: MMs00236727

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

S(Cc1ccc(cc1)CC(O)=O)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O2S/c25-19(26)12-14-7-9-15(10-8-14)13-27-21-16(4-3-11-22-21)20-23-17-5-1-2-6-18(17)24-20/h1-11H,12-13H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3962 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -6.36353	SlogP: 4.81067	Reactive groups: 0

Topological Properties
Globularity: 0.0319606	Sterimol/B1: 2.87975	Sterimol/B2: 3.61476	Sterimol/B3: 3.62172
Sterimol/B4: 10.6603	Sterimol/L: 18.4465

Surface and Volume Properties
Accessible surface: 648.68	Positive charged surface: 400.982	Negative charged surface: 247.699	Volume: 349.625
Hydrophobic surface: 496.986	Hydrophilic surface: 151.694

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00236728
ASINEX-ZINC01329593