MMsINC Database Search


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MMsINC code: MMs02681762

Type: Ionized
Formula: C₁₅H₁₀N₃O₂S-

SMILES:

S=C1N=C(Nc2cc(ccc2)C(=O)[O-])c2c(N1)cccc2

InChI:

InChI=1/C15H11N3O2S/c19-14(20)9-4-3-5-10(8-9)16-13-11-6-1-2-7-12(11)17-15(21)18-13/h1-8H,(H,19,20)(H2,16,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6687 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -5.32134	SlogP: 1.6192	Reactive groups: 0

Topological Properties
Globularity: 0.056147	Sterimol/B1: 2.46327	Sterimol/B2: 2.82372	Sterimol/B3: 4.57744
Sterimol/B4: 7.9451	Sterimol/L: 14.4507

Surface and Volume Properties
Accessible surface: 504.258	Positive charged surface: 220.182	Negative charged surface: 284.076	Volume: 263.25
Hydrophobic surface: 293.861	Hydrophilic surface: 210.397

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

MMs02681761
PUBCHEM-ZINC00424985