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MMsINC code: MMs01869703

Type: Ionized
Formula: C₁₃H₁₂N₃O₃S-

SMILES:

S(=O)(=O)([O-])c1cc(n(c1)C)-c1nc2c(n1C)cccc2

InChI:

InChI=1/C13H13N3O3S/c1-15-8-9(20(17,18)19)7-12(15)13-14-10-5-3-4-6-11(10)16(13)2/h3-8H,1-2H3,(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3107 kcal/mol

Physical Properties
Molecular Weight: 290.323 g/mol	logS: -2.81187	SlogP: 2.2013	Reactive groups: 0

Topological Properties
Globularity: 0.0453347	Sterimol/B1: 2.11062	Sterimol/B2: 2.28165	Sterimol/B3: 4.31652
Sterimol/B4: 6.89704	Sterimol/L: 14.8612

Surface and Volume Properties
Accessible surface: 485.238	Positive charged surface: 259.098	Negative charged surface: 226.139	Volume: 249.875
Hydrophobic surface: 338.699	Hydrophilic surface: 146.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs01869702
IBS-ZINC02593383