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MMsINC code: MMs00910369

Type: Neutral
Formula: C₁₈H₁₃N₃O₃S

SMILES:

s1c2c(nc1C=1C(=O)CN(C=1N)c1cc(ccc1)C(O)=O)cccc2

InChI:

InChI=1/C18H13N3O3S/c19-16-15(17-20-12-6-1-2-7-14(12)25-17)13(22)9-21(16)11-5-3-4-10(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)=87.6942 kcal/mol

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

Topological Properties
Globularity: 0.0441337	Sterimol/B1: 3.40995	Sterimol/B2: 3.8835	Sterimol/B3: 4.16933
Sterimol/B4: 4.81261	Sterimol/L: 17.7026

Surface and Volume Properties
Accessible surface: 568.607	Positive charged surface: 318.907	Negative charged surface: 249.7	Volume: 308.25
Hydrophobic surface: 358.156	Hydrophilic surface: 210.451

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

MMs00910370
CHEMDIV-ZINC03226947