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MMsINC code: MMs00910438

Type: Neutral
Formula: C₁₈H₁₃N₃O₃S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0801 kcal/mol

Physical Properties
Molecular Weight: 351.386 g/mol	logS: -4.37499	SlogP: 2.7111	Reactive groups: 1

Topological Properties
Globularity: 0.0288088	Sterimol/B1: 3.28973	Sterimol/B2: 3.44549	Sterimol/B3: 4.41944
Sterimol/B4: 4.83737	Sterimol/L: 18.8766

Surface and Volume Properties
Accessible surface: 571.153	Positive charged surface: 319.378	Negative charged surface: 251.775	Volume: 308.125
Hydrophobic surface: 358.793	Hydrophilic surface: 212.36

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00910439
CHEMDIV-ZINC03266591