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MMsINC code: MMs02465877

Type: Ionized
Formula: C₁₈H₁₄N₃O₃S-

SMILES:

S(=O)(=O)([O-])c1ccc(N=Nc2cc3CCc4c3c(ccc4)c2N)cc1

InChI:

InChI=1/C18H15N3O3S/c19-18-15-3-1-2-11-4-5-12(17(11)15)10-16(18)21-20-13-6-8-14(9-7-13)25(22,23)24/h1-3,6-10H,4-5,19H2,(H,22,23,24)/p-1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.838 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -5.84383	SlogP: 3.84004	Reactive groups: 0

Topological Properties
Globularity: 0.0347733	Sterimol/B1: 2.84965	Sterimol/B2: 3.18204	Sterimol/B3: 3.63581
Sterimol/B4: 6.51995	Sterimol/L: 17.76

Surface and Volume Properties
Accessible surface: 577.706	Positive charged surface: 280.366	Negative charged surface: 286.526	Volume: 306.75
Hydrophobic surface: 416.42	Hydrophilic surface: 161.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02465876
NCID-ZINC05488251