MMsINC Database Search


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

MMsINC code: MMs00244158

Type: Ionized
Formula: C₁₂H₁₂N₃O₂S-

SMILES:

S(CC(=O)[O-])c1nnc(n1Cc1ccccc1)C

InChI:

InChI=1/C12H13N3O2S/c1-9-13-14-12(18-8-11(16)17)15(9)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5639 kcal/mol

Physical Properties
Molecular Weight: 262.313 g/mol	logS: -3.51701	SlogP: 0.74322	Reactive groups: 0

Topological Properties
Globularity: 0.0994999	Sterimol/B1: 2.41126	Sterimol/B2: 2.46589	Sterimol/B3: 4.07853
Sterimol/B4: 7.56038	Sterimol/L: 13.9925

Surface and Volume Properties
Accessible surface: 473.518	Positive charged surface: 229.029	Negative charged surface: 244.489	Volume: 242.5
Hydrophobic surface: 301.284	Hydrophilic surface: 172.234

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00244157
ASINEX-ZINC01355730