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MMsINC code: MMs00910439

Type: Ionized
Formula: C₁₈H₁₂N₃O₃S-

SMILES:

s1c2c(nc1C=1C(=O)CN(C=1N)c1ccc(cc1)C(=O)[O-])cccc2

InChI:

InChI=1/C18H13N3O3S/c19-16-15(17-20-12-3-1-2-4-14(12)25-17)13(22)9-21(16)11-7-5-10(6-8-11)18(23)24/h1-8H,9,19H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5619 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -4.63544	SlogP: 1.3764	Reactive groups: 1

Topological Properties
Globularity: 0.0248359	Sterimol/B1: 2.27322	Sterimol/B2: 3.77886	Sterimol/B3: 4.20107
Sterimol/B4: 4.41284	Sterimol/L: 18.7455

Surface and Volume Properties
Accessible surface: 571.155	Positive charged surface: 281.684	Negative charged surface: 289.471	Volume: 304.875
Hydrophobic surface: 359.748	Hydrophilic surface: 211.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00910438
CHEMDIV-ZINC03266591