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MMsINC code: MMs01793143

Type: Ionized
Formula: C₁₆H₁₈N₃O₄S-

SMILES:

S(CCC(N1C=Nc2c(cccc2)C1=O)C(=O)NCCC(=O)[O-])C

InChI:

InChI=1/C16H19N3O4S/c1-24-9-7-13(15(22)17-8-6-14(20)21)19-10-18-12-5-3-2-4-11(12)16(19)23/h2-5,10,13H,6-9H2,1H3,(H,17,22)(H,20,21)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7573 kcal/mol

Physical Properties
Molecular Weight: 348.403 g/mol	logS: -3.48617	SlogP: 0.1801	Reactive groups: 0

Topological Properties
Globularity: 0.107361	Sterimol/B1: 2.52906	Sterimol/B2: 3.77371	Sterimol/B3: 4.05286
Sterimol/B4: 9.79676	Sterimol/L: 16.6285

Surface and Volume Properties
Accessible surface: 602.127	Positive charged surface: 330.943	Negative charged surface: 271.183	Volume: 318.25
Hydrophobic surface: 370.317	Hydrophilic surface: 231.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01793142
IBS-ZINC02131937