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MMsINC code: MMs01729242

Type: Ionized
Formula: C₁₃H₁₁N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(\N=C\c2ccccc2)cc1

InChI:

InChI=1/C13H11N2O2S/c14-18(16,17)13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-10H,(H-,14,16,17)/q-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6403 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.56062	SlogP: 2.4088	Reactive groups: 0

Topological Properties
Globularity: 0.0616145	Sterimol/B1: 3.55589	Sterimol/B2: 3.59461	Sterimol/B3: 3.73141
Sterimol/B4: 3.8338	Sterimol/L: 16.2805

Surface and Volume Properties
Accessible surface: 483.402	Positive charged surface: 225.453	Negative charged surface: 257.949	Volume: 235.875
Hydrophobic surface: 363.386	Hydrophilic surface: 120.016

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01729241
IBS-ZINC00066780