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MMsINC code: MMs00910370

Type: Ionized
Formula: C₁₈H₁₂N₃O₃S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9271 kcal/mol

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

Topological Properties
Globularity: 0.0286098	Sterimol/B1: 2.39238	Sterimol/B2: 3.64527	Sterimol/B3: 3.73189
Sterimol/B4: 6.68564	Sterimol/L: 17.2787

Surface and Volume Properties
Accessible surface: 563.427	Positive charged surface: 286.819	Negative charged surface: 276.608	Volume: 306.75
Hydrophobic surface: 361.282	Hydrophilic surface: 202.145

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:

MMs00910369
CHEMDIV-ZINC03226947