MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01248543

Type: Ionized
Formula: C₁₇H₁₀N₃O₂S-

SMILES:

s1c2c(nc1/C(=C\Nc1ccccc1C(=O)[O-])/C#N)cccc2

InChI:

InChI=1/C17H11N3O2S/c18-9-11(16-20-14-7-3-4-8-15(14)23-16)10-19-13-6-2-1-5-12(13)17(21)22/h1-8,10,19H,(H,21,22)/p-1/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2161 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.35555	SlogP: 2.63638	Reactive groups: 0

Topological Properties
Globularity: 0.047704	Sterimol/B1: 3.58551	Sterimol/B2: 3.90513	Sterimol/B3: 4.2009
Sterimol/B4: 7.98738	Sterimol/L: 15.3289

Surface and Volume Properties
Accessible surface: 541.653	Positive charged surface: 242.7	Negative charged surface: 298.953	Volume: 288
Hydrophobic surface: 373.14	Hydrophilic surface: 168.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01248542
ENAMINE-ZINC02205764