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MMsINC code: MMs00236728

Type: Ionized
Formula: C₂₁H₁₆N₃O₂S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5362 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.62398	SlogP: 3.47597	Reactive groups: 0

Topological Properties
Globularity: 0.0355394	Sterimol/B1: 2.56881	Sterimol/B2: 3.44913	Sterimol/B3: 3.6905
Sterimol/B4: 10.6104	Sterimol/L: 18.4544

Surface and Volume Properties
Accessible surface: 645.669	Positive charged surface: 359.293	Negative charged surface: 286.376	Volume: 350.5
Hydrophobic surface: 500.731	Hydrophilic surface: 144.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00236727
ASINEX-ZINC01329593