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MMsINC code: MMs00176457

Type: Ionized
Formula: C₁₈H₁₄N₃O₄S-

SMILES:

s1cc(nc1Nc1cc(O)c(cc1)C(=O)[O-])-c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H15N3O4S/c1-10(22)19-12-4-2-11(3-5-12)15-9-26-18(21-15)20-13-6-7-14(17(24)25)16(23)8-13/h2-9,23H,1H3,(H,19,22)(H,20,21)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7174 kcal/mol

Physical Properties
Molecular Weight: 368.393 g/mol	logS: -4.9491	SlogP: 2.5812	Reactive groups: 0

Topological Properties
Globularity: 0.0147769	Sterimol/B1: 2.83955	Sterimol/B2: 3.0237	Sterimol/B3: 3.34107
Sterimol/B4: 4.88277	Sterimol/L: 21.7923

Surface and Volume Properties
Accessible surface: 612.277	Positive charged surface: 300.717	Negative charged surface: 311.559	Volume: 324.625
Hydrophobic surface: 406.079	Hydrophilic surface: 206.198

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00176456
ASINEX-ZINC00813386