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ASINEX-ZINC01745088

MMsINC code: MMs00256097

Type: Ionized
Formula: C₁₉H₁₈N₃O₂S-

SMILES:

S(CCC(Nc1nc(nc2c1cccc2)-c1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C19H19N3O2S/c1-25-12-11-16(19(23)24)21-18-14-9-5-6-10-15(14)20-17(22-18)13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,23,24)(H,20,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4603 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -6.37774	SlogP: 2.5803	Reactive groups: 0

Topological Properties
Globularity: 0.237603	Sterimol/B1: 2.35947	Sterimol/B2: 3.33752	Sterimol/B3: 7.20767
Sterimol/B4: 8.72437	Sterimol/L: 14.0676

Surface and Volume Properties
Accessible surface: 594.624	Positive charged surface: 300.898	Negative charged surface: 285.905	Volume: 335.125
Hydrophobic surface: 440.527	Hydrophilic surface: 154.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00256096
ASINEX-ZINC01745088